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NCID-ZINC01624971

 MMsINC code: MMs02271861
Type: Neutral
Formula: C10H6N2
SMILES:   N#Cc1cc(ccc1)\C=C\C#N
InChI:   InChI=1/C10H6N2/c11-6-2-5-9-3-1-4-10(7-9)8-12/h1-5,7H/b5-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.172 g/mol  logS: -2.59256  SlogP: 2.09507  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.21029e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09889  Sterimol/B3: 2.55272
  Sterimol/B4: 5.78308  Sterimol/L: 13.1047 
 
 Surface and Volume Properties
  Accessible surface: 363.432  Positive charged surface: 166.497  Negative charged surface: 196.935  Volume: 160.75
  Hydrophobic surface: 198.653  Hydrophilic surface: 164.779
 
 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.