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PUBCHEM-ZINC05604063

 MMsINC code: MMs03321770
Type: Neutral
Formula: C10H9N3O2
SMILES:   O(CC(=O)n1ncnc1)c1ccccc1
InChI:   InChI=1/C10H9N3O2/c14-10(13-8-11-7-12-13)6-15-9-4-2-1-3-5-9/h1-5,7-8H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -2.10942  SlogP: 0.9973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00580132  Sterimol/B1: 2.37476  Sterimol/B2: 2.37533  Sterimol/B3: 3.37209
  Sterimol/B4: 4.52578  Sterimol/L: 13.7441 
 
 Surface and Volume Properties
  Accessible surface: 412.368  Positive charged surface: 254.227  Negative charged surface: 158.141  Volume: 190.125
  Hydrophobic surface: 292.127  Hydrophilic surface: 120.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.