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NCID-ZINC05707189

 MMsINC code: MMs02488042
Type: Neutral
Formula: C17H13N
SMILES:   N#C\C(=C/C=C\c1ccccc1)\c1ccccc1
InChI:   InChI=1/C17H13N/c18-14-17(16-11-5-2-6-12-16)13-7-10-15-8-3-1-4-9-15/h1-13H/b10-7-,17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.298 g/mol  logS: -5.15184  SlogP: 4.30698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10865  Sterimol/B1: 2.51516  Sterimol/B2: 2.9904  Sterimol/B3: 4.14876
  Sterimol/B4: 8.01841  Sterimol/L: 13.0821 
 
 Surface and Volume Properties
  Accessible surface: 488.188  Positive charged surface: 248.051  Negative charged surface: 240.137  Volume: 248
  Hydrophobic surface: 422.551  Hydrophilic surface: 65.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.