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NCID-ZINC01559380

 MMsINC code: MMs02222160
Type: Neutral
Formula: C14H13N7O2
SMILES:   OC(=O)c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1
InChI:   InChI=1/C14H13N7O2/c15-11-10-12(21-14(16)20-11)18-6-9(19-10)5-17-8-3-1-7(2-4-8)13(22)23/h1-4,6,17H,5H2,(H,22,23)(H4,15,16,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.305 g/mol  logS: -2.86544  SlogP: 1.1609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505687  Sterimol/B1: 2.44292  Sterimol/B2: 4.05397  Sterimol/B3: 4.69215
  Sterimol/B4: 4.93082  Sterimol/L: 18.6896 
 
 Surface and Volume Properties
  Accessible surface: 545.239  Positive charged surface: 366.894  Negative charged surface: 178.344  Volume: 272.125
  Hydrophobic surface: 203.254  Hydrophilic surface: 341.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02222161
NCID-ZINC01559380