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CHEMBLOCK-ZINC00129302

 MMsINC code: MMs00500888
Type: Neutral
Formula: C11H9N3
SMILES:   N(=C\C(C#N)C#N)/Cc1ccccc1
InChI:   InChI=1/C11H9N3/c12-6-11(7-13)9-14-8-10-4-2-1-3-5-10/h1-5,9,11H,8H2/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.214 g/mol  logS: -1.99698  SlogP: 2.18717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104998  Sterimol/B1: 2.73517  Sterimol/B2: 3.7452  Sterimol/B3: 3.99035
  Sterimol/B4: 4.4368  Sterimol/L: 13.3982 
 
 Surface and Volume Properties
  Accessible surface: 419.555  Positive charged surface: 220.891  Negative charged surface: 198.663  Volume: 191.125
  Hydrophobic surface: 247.28  Hydrophilic surface: 172.275
 
 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


MMs00500889
CHEMBLOCK-ZINC00129302