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CHEMBRIDGE-ZINC04819215

 MMsINC code: MMs00791233
Type: Neutral
Formula: C25H19N3
SMILES:   n1nn(c2c1cccc2)C(c1ccc(cc1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H19N3/c1-3-9-19(10-4-1)20-15-17-22(18-16-20)25(21-11-5-2-6-12-21)28-24-14-8-7-13-23(24)26-27-28/h1-18,25H/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=131.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.448 g/mol  logS: -7.01285  SlogP: 5.8315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147659  Sterimol/B1: 3.92534  Sterimol/B2: 4.20301  Sterimol/B3: 4.97426
  Sterimol/B4: 7.80755  Sterimol/L: 16.6503 
 
 Surface and Volume Properties
  Accessible surface: 626.866  Positive charged surface: 302.566  Negative charged surface: 313.61  Volume: 363.625
  Hydrophobic surface: 585.419  Hydrophilic surface: 41.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.