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PUBCHEM-ZINC05426302

 MMsINC code: MMs03266973
Type: Neutral
Formula: C7H3N3O
SMILES:   [O-][n+]1c(cccc1C#N)C#N
InChI:   InChI=1/C7H3N3O/c8-4-6-2-1-3-7(5-9)10(6)11/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.121 g/mol  logS: -1.46773  SlogP: 0.063368  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.97241e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0981  Sterimol/B3: 2.56462
  Sterimol/B4: 5.97771  Sterimol/L: 10.6046 
 
 Surface and Volume Properties
  Accessible surface: 314.03  Positive charged surface: 128.205  Negative charged surface: 185.825  Volume: 131.625
  Hydrophobic surface: 130.041  Hydrophilic surface: 183.989
 
 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.