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ACROSORGANICS-ZINC00389867

 MMsINC code: MMs00007239
Type: Neutral
Formula: C12H6N2
SMILES:   N#Cc1cc2c(cc1C#N)cccc2
InChI:   InChI=1/C12H6N2/c13-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.194 g/mol  logS: -3.96462  SlogP: 2.58317  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.31716e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09875  Sterimol/B3: 3.28633
  Sterimol/B4: 4.6792  Sterimol/L: 11.3991 
 
 Surface and Volume Properties
  Accessible surface: 381.377  Positive charged surface: 167.569  Negative charged surface: 202.737  Volume: 179.875
  Hydrophobic surface: 237.047  Hydrophilic surface: 144.33
 
 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.