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PUBCHEM-ZINC04880536

 MMsINC code: MMs03181571
Type: Neutral
Formula: C9H6N2O2
SMILES:   O=C1CC(=N)c2ncccc2C1=O
InChI:   InChI=1/C9H6N2O2/c10-6-4-7(12)9(13)5-2-1-3-11-8(5)6/h1-3,10H,4H2/b10-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.159 g/mol  logS: -1.45235  SlogP: 0.60497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423101  Sterimol/B1: 2.6875  Sterimol/B2: 2.93768  Sterimol/B3: 4.30555
  Sterimol/B4: 4.61421  Sterimol/L: 10.0351 
 
 Surface and Volume Properties
  Accessible surface: 335.689  Positive charged surface: 187.645  Negative charged surface: 148.044  Volume: 153.25
  Hydrophobic surface: 176.051  Hydrophilic surface: 159.638
 
 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


MMs03181572
PUBCHEM-ZINC04880536