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NCID-ZINC05080733

 MMsINC code: MMs02437290
Type: Neutral
Formula: C14H8N4
SMILES:   N(=Nc1ccccc1C#N)c1ccccc1C#N
InChI:   InChI=1/C14H8N4/c15-9-11-5-1-3-7-13(11)17-18-14-8-4-2-6-12(14)10-16/h1-8H/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.246 g/mol  logS: -3.97954  SlogP: 3.84537  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.03345e-06  Sterimol/B1: 2.09868  Sterimol/B2: 2.10087  Sterimol/B3: 4.99607
  Sterimol/B4: 6.11446  Sterimol/L: 13.9907 
 
 Surface and Volume Properties
  Accessible surface: 464.48  Positive charged surface: 217.569  Negative charged surface: 246.911  Volume: 229.75
  Hydrophobic surface: 323.301  Hydrophilic surface: 141.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.