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PUBCHEM-ZINC02004524

 MMsINC code: MMs02845243
Type: Tautomer
Formula: C9H8N2O
SMILES:   O=C1N=CN(C1)c1ccccc1
InChI:   InChI=1/C9H8N2O/c12-9-6-11(7-10-9)8-4-2-1-3-5-8/h1-5,7H,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.176 g/mol  logS: -2.00818  SlogP: 1.0615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137265  Sterimol/B1: 2.37991  Sterimol/B2: 2.38419  Sterimol/B3: 3.59066
  Sterimol/B4: 4.04406  Sterimol/L: 11.8858 
 
 Surface and Volume Properties
  Accessible surface: 340.215  Positive charged surface: 192.518  Negative charged surface: 147.697  Volume: 156.125
  Hydrophobic surface: 229.551  Hydrophilic surface: 110.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02845242
PUBCHEM-ZINC02004524