logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05552502

 MMsINC code: MMs02474621
Type: Ionized
Formula: C16H18N6O9-2
SMILES:   O1C(CO)C(O)C([O-])C1N1C=2N(N=C1)C(=O)c1ncn(c1N=2)C1OC(CO)C(O
)C1[O-]
InChI:   InChI=1/C16H18N6O9/c23-1-5-8(25)10(27)14(30-5)20-3-17-7-12(20)19-16-21(4-18-22(16)13(7)29)15-11(28)9(26)6(2-24)31-15/h3-6,8-11,14-15,23-26H,1-2H2/q-2/t5-,6-,8+,9+,10+,11+,14-,15-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=125.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.353 g/mol  logS: -0.69444  SlogP: -3.3923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858156  Sterimol/B1: 3.61716  Sterimol/B2: 4.03236  Sterimol/B3: 4.06417
  Sterimol/B4: 7.3984  Sterimol/L: 15.337 
 
 Surface and Volume Properties
  Accessible surface: 568.774  Positive charged surface: 345.247  Negative charged surface: 223.527  Volume: 346.125
  Hydrophobic surface: 253.949  Hydrophilic surface: 314.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 10  Acid groups: 2  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02474620
NCID-ZINC05552502