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ASINEX-ZINC01304644

 MMsINC code: MMs00234392
Type: Neutral
Formula: C9H8N4O2
SMILES:   OC(=O)c1ccc(cc1)Cn1nnnc1
InChI:   InChI=1/C9H8N4O2/c14-9(15)8-3-1-7(2-4-8)5-13-6-10-11-12-13/h1-4,6H,5H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.189 g/mol  logS: -0.96677  SlogP: 0.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985114  Sterimol/B1: 2.42441  Sterimol/B2: 2.62228  Sterimol/B3: 4.34526
  Sterimol/B4: 4.85352  Sterimol/L: 12.5228 
 
 Surface and Volume Properties
  Accessible surface: 386.34  Positive charged surface: 202.26  Negative charged surface: 149.87  Volume: 177.375
  Hydrophobic surface: 238.549  Hydrophilic surface: 147.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00234393
ASINEX-ZINC01304644