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PUBCHEM-ZINC05370704

 MMsINC code: MMs03250014
Type: Neutral
Formula: C25H19N3
SMILES:   n1nn(c2c1cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H19N3/c1-4-12-20(13-5-1)25(21-14-6-2-7-15-21,22-16-8-3-9-17-22)28-24-19-11-10-18-23(24)26-27-28/h1-19H

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Potential Energy
Epot(MMFF94)=163.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.448 g/mol  logS: -6.35437  SlogP: 5.583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.563341  Sterimol/B1: 3.00748  Sterimol/B2: 5.61706  Sterimol/B3: 6.17229
  Sterimol/B4: 7.24171  Sterimol/L: 14.0108 
 
 Surface and Volume Properties
  Accessible surface: 583.899  Positive charged surface: 312.929  Negative charged surface: 270.97  Volume: 362.125
  Hydrophobic surface: 541.463  Hydrophilic surface: 42.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.