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NCID-ZINC04127671

 MMsINC code: MMs02382892
Type: Neutral
Formula: C14H9N5
SMILES:   N(N=Nc1ccccc1C#N)c1ccccc1C#N
InChI:   InChI=1/C14H9N5/c15-9-11-5-1-3-7-13(11)17-19-18-14-8-4-2-6-12(14)10-16/h1-8H,(H,17,18)

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Potential Energy
Epot(MMFF94)=59.366 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: 7.38383e-07  Sterimol/B1: 2.09814  Sterimol/B2: 2.09968  Sterimol/B3: 3.2331
  Sterimol/B4: 6.68086  Sterimol/L: 14.4237 
 
 Surface and Volume Properties
  Accessible surface: 492.523  Positive charged surface: 228.466  Negative charged surface: 264.057  Volume: 240.625
  Hydrophobic surface: 329.001  Hydrophilic surface: 163.522
 
 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.