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PUBCHEM-ZINC02032124

 MMsINC code: MMs02859169
Type: Neutral
Formula: C15H9N3
SMILES:   N#CC(C(C#N)C#N)c1c2c(ccc1)cccc2
InChI:   InChI=1/C15H9N3/c16-8-12(9-17)15(10-18)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,12,15H/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=49.5583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.258 g/mol  logS: -4.06094  SlogP: 3.11035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149799  Sterimol/B1: 3.30394  Sterimol/B2: 4.46069  Sterimol/B3: 4.78494
  Sterimol/B4: 6.53938  Sterimol/L: 12.4486 
 
 Surface and Volume Properties
  Accessible surface: 440.591  Positive charged surface: 185.562  Negative charged surface: 247.551  Volume: 229.625
  Hydrophobic surface: 252.658  Hydrophilic surface: 187.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.