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ACROSORGANICS-ZINC00066090

 MMsINC code: MMs00003670
Type: Neutral
Formula: C9H8N2O
SMILES:   Oc1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.176 g/mol  logS: -1.34502  SlogP: 1.5779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00476537  Sterimol/B1: 2.16072  Sterimol/B2: 2.22046  Sterimol/B3: 2.55585
  Sterimol/B4: 4.93339  Sterimol/L: 11.8257 
 
 Surface and Volume Properties
  Accessible surface: 341.227  Positive charged surface: 208.263  Negative charged surface: 132.964  Volume: 155.375
  Hydrophobic surface: 251.698  Hydrophilic surface: 89.529
 
 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.