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PUBCHEM-ZINC01697775

 MMsINC code: MMs02818711
Type: Neutral
Formula: C8H6N2O
SMILES:   O=C1Nc2ncccc2C=C1
InChI:   InChI=1/C8H6N2O/c11-7-4-3-6-2-1-5-9-8(6)10-7/h1-5H,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.149 g/mol  logS: -1.26831  SlogP: 1.0469  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.80275e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09834  Sterimol/B3: 3.57409
  Sterimol/B4: 4.062  Sterimol/L: 10.1333 
 
 Surface and Volume Properties
  Accessible surface: 309.075  Positive charged surface: 183.625  Negative charged surface: 125.451  Volume: 136.5
  Hydrophobic surface: 206.635  Hydrophilic surface: 102.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.