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


NCID-ZINC05082177

 MMsINC code: MMs02437954
Type: Neutral
Formula: C11H16N6O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=2N=C(N)N(N)C(=O)C=2N(C)C1=O
InChI:   InChI=1/C11H16N6O6/c1-15-4-7(14-10(12)17(13)8(4)21)16(11(15)22)9-6(20)5(19)3(2-18)23-9/h3,5-6,9,18-20H,2,13H2,1H3,(H2,12,14)/t3-,5+,6-,9-/m0/s1

Download   format file 
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)=95.1416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.285 g/mol  logS: -0.52929  SlogP: -4.0075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657889  Sterimol/B1: 2.40254  Sterimol/B2: 3.27162  Sterimol/B3: 3.56953
  Sterimol/B4: 8.35  Sterimol/L: 12.3532 
 
 Surface and Volume Properties
  Accessible surface: 509.255  Positive charged surface: 397.27  Negative charged surface: 111.985  Volume: 265.375
  Hydrophobic surface: 171.99  Hydrophilic surface: 337.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.