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CHEMBLOCK-ZINC00106152

 MMsINC code: MMs00498353
Type: Neutral
Formula: C16H14N4
SMILES:   n1nc(Nc2ccccc2)ccc1Nc1ccccc1
InChI:   InChI=1/C16H14N4/c1-3-7-13(8-4-1)17-15-11-12-16(20-19-15)18-14-9-5-2-6-10-14/h1-12H,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=96.0814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.316 g/mol  logS: -3.98272  SlogP: 3.9638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379365  Sterimol/B1: 2.43712  Sterimol/B2: 2.73561  Sterimol/B3: 3.35899
  Sterimol/B4: 7.35779  Sterimol/L: 15.3711 
 
 Surface and Volume Properties
  Accessible surface: 505.934  Positive charged surface: 290.86  Negative charged surface: 215.074  Volume: 261.5
  Hydrophobic surface: 441.96  Hydrophilic surface: 63.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.