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


NCID-ZINC04946446

 MMsINC code: MMs02418103
Type: Neutral
Formula: C11H16N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1NC)N
InChI:   InChI=1/C11H16N6O5/c1-13-11-14-4-7(15-10(12)16-8(4)21)17(11)9-6(20)5(19)3(2-18)22-9/h3,5-6,9,18-20H,2H2,1H3,(H,13,14)(H3,12,15,16,21)/t3-,5+,6+,9+/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)=71.9277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.286 g/mol  logS: -1.06386  SlogP: -2.6786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159193  Sterimol/B1: 2.05142  Sterimol/B2: 3.64536  Sterimol/B3: 3.686
  Sterimol/B4: 9.0406  Sterimol/L: 12.4739 
 
 Surface and Volume Properties
  Accessible surface: 506.062  Positive charged surface: 384.207  Negative charged surface: 121.855  Volume: 258.625
  Hydrophobic surface: 183.632  Hydrophilic surface: 322.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.