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NCID-ZINC05080731

 MMsINC code: MMs02437289
Type: Neutral
Formula: C14H9N5
SMILES:   N(N=Nc1ccc(cc1)C#N)c1ccc(cc1)C#N
InChI:   InChI=1/C14H9N5/c15-9-11-1-5-13(6-2-11)17-19-18-14-7-3-12(10-16)4-8-14/h1-8H,(H,17,18)

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Potential Energy
Epot(MMFF94)=60.0017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.261 g/mol  logS: -3.67683  SlogP: 3.54077  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.67765e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10386  Sterimol/B3: 3.30812
  Sterimol/B4: 4.65405  Sterimol/L: 17.8538 
 
 Surface and Volume Properties
  Accessible surface: 495.625  Positive charged surface: 233.045  Negative charged surface: 262.581  Volume: 238.5
  Hydrophobic surface: 314.298  Hydrophilic surface: 181.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.