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ACROSORGANICS-ZINC01689785

 MMsINC code: MMs00011020
Type: Neutral
Formula: C15H9N
SMILES:   N#Cc1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C15H9N/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.244 g/mol  logS: -5.49157  SlogP: 3.86468  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.59051e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09993  Sterimol/B3: 4.4225
  Sterimol/B4: 5.95594  Sterimol/L: 12.0704 
 
 Surface and Volume Properties
  Accessible surface: 407.422  Positive charged surface: 179.96  Negative charged surface: 205.32  Volume: 208.5
  Hydrophobic surface: 335.637  Hydrophilic surface: 71.785
 
 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.