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ASINEX-ZINC00291833

 MMsINC code: MMs00110903
Type: Neutral
Formula: C8H7N3O2
SMILES:   o1nc2c(n1)cccc2NC(=O)C
InChI:   InChI=1/C8H7N3O2/c1-5(12)9-6-3-2-4-7-8(6)11-13-10-7/h2-4H,1H3,(H,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.163 g/mol  logS: -2.04898  SlogP: 1.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254749  Sterimol/B1: 2.37741  Sterimol/B2: 2.44006  Sterimol/B3: 4.20799
  Sterimol/B4: 4.38856  Sterimol/L: 11.0861 
 
 Surface and Volume Properties
  Accessible surface: 346.934  Positive charged surface: 193.85  Negative charged surface: 153.084  Volume: 153
  Hydrophobic surface: 196.873  Hydrophilic surface: 150.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.