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PUBCHEM-ZINC06513211

 MMsINC code: MMs03777472
Type: Neutral
Formula: C7H6N2O
SMILES:   On1c-2nccc-2ccc1
InChI:   InChI=1/C7H6N2O/c10-9-5-1-2-6-3-4-8-7(6)9/h1-5,10H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.138 g/mol  logS: -1.74072  SlogP: 1.2252  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.21725e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09931  Sterimol/B3: 2.7399
  Sterimol/B4: 5.42456  Sterimol/L: 9.38358 
 
 Surface and Volume Properties
  Accessible surface: 303.796  Positive charged surface: 148.783  Negative charged surface: 148.88  Volume: 126.5
  Hydrophobic surface: 202.803  Hydrophilic surface: 100.993
 
 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.