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PUBCHEM-ZINC03125987

 MMsINC code: MMs02997753
Type: Neutral
Formula: C9H7N3
SMILES:   N#CC(C#N)=C1N(C=CC=C1)C
InChI:   InChI=1/C9H7N3/c1-12-5-3-2-4-9(12)8(6-10)7-11/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.176 g/mol  logS: -1.75136  SlogP: 1.30297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221267  Sterimol/B1: 2.37355  Sterimol/B2: 2.37655  Sterimol/B3: 2.48302
  Sterimol/B4: 7.17896  Sterimol/L: 10.2972 
 
 Surface and Volume Properties
  Accessible surface: 337.833  Positive charged surface: 180.033  Negative charged surface: 157.8  Volume: 158.875
  Hydrophobic surface: 208.973  Hydrophilic surface: 128.86
 
 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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Ions/Tautomers related molecules: no related molecules available.