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PUBCHEM-ZINC05939104

 MMsINC code: MMs03453241
Type: Neutral
Formula: C16H13N7
SMILES:   [nH]1nnnc1/C(=C\Nc1ccc(Nc2ccccc2)cc1)/C#N
InChI:   InChI=1/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-

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Potential Energy
Epot(MMFF94)=98.0173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.329 g/mol  logS: -3.01149  SlogP: 2.91988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233517  Sterimol/B1: 2.86294  Sterimol/B2: 3.30099  Sterimol/B3: 4.02462
  Sterimol/B4: 6.18882  Sterimol/L: 17.4769 
 
 Surface and Volume Properties
  Accessible surface: 544.329  Positive charged surface: 264.543  Negative charged surface: 246.662  Volume: 284.25
  Hydrophobic surface: 376.274  Hydrophilic surface: 168.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03453242
PUBCHEM-ZINC05939104