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NCID-ZINC00068746

 MMsINC code: MMs02213359
Type: Neutral
Formula: C11H5N3
SMILES:   N#Cc1ccc(cc1)C=C(C#N)C#N
InChI:   InChI=1/C11H5N3/c12-6-10-3-1-9(2-4-10)5-11(7-13)8-14/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.182 g/mol  logS: -2.97952  SlogP: 1.98885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255033  Sterimol/B1: 2.097  Sterimol/B2: 3.41423  Sterimol/B3: 3.51699
  Sterimol/B4: 4.81174  Sterimol/L: 13.9464 
 
 Surface and Volume Properties
  Accessible surface: 379.238  Positive charged surface: 172.463  Negative charged surface: 206.774  Volume: 176.875
  Hydrophobic surface: 160.199  Hydrophilic surface: 219.039
 
 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.