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PUBCHEM-ZINC05314012

 MMsINC code: MMs03237669
Type: Neutral
Formula: C10H8N2O2
SMILES:   Oc1nc(nc2c1cccc2)C(=O)C
InChI:   InChI=1/C10H8N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-5H,1H3,(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -2.22782  SlogP: 1.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127129  Sterimol/B1: 2.33817  Sterimol/B2: 2.40911  Sterimol/B3: 4.20346
  Sterimol/B4: 4.59461  Sterimol/L: 12.3102 
 
 Surface and Volume Properties
  Accessible surface: 374.843  Positive charged surface: 207.227  Negative charged surface: 162.08  Volume: 172.375
  Hydrophobic surface: 239.912  Hydrophilic surface: 134.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.