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ASINEX-ZINC00241385

 MMsINC code: MMs00097280
Type: Neutral
Formula: C9H6N2O
SMILES:   O=Cc1nc2c(nc1)cccc2
InChI:   InChI=1/C9H6N2O/c12-6-7-5-10-8-3-1-2-4-9(8)11-7/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.16 g/mol  logS: -0.84311  SlogP: 1.4423  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.1878e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 3.44205
  Sterimol/B4: 4.44067  Sterimol/L: 11.4078 
 
 Surface and Volume Properties
  Accessible surface: 330.886  Positive charged surface: 199.06  Negative charged surface: 131.826  Volume: 148.5
  Hydrophobic surface: 221.379  Hydrophilic surface: 109.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.