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CHEMBRIDGE-ZINC04539312

 MMsINC code: MMs00770947
Type: Neutral
Formula: C22H15N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1cc(nnc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H15N3O2/c26-25(27)19-13-11-16(12-14-19)20-15-21(17-7-3-1-4-8-17)23-24-22(20)18-9-5-2-6-10-18/h1-15H

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Potential Energy
Epot(MMFF94)=145.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.381 g/mol  logS: -8.12653  SlogP: 5.3858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359754  Sterimol/B1: 3.10423  Sterimol/B2: 3.13602  Sterimol/B3: 5.95943
  Sterimol/B4: 6.61962  Sterimol/L: 15.9877 
 
 Surface and Volume Properties
  Accessible surface: 589.947  Positive charged surface: 257.484  Negative charged surface: 320.804  Volume: 332.375
  Hydrophobic surface: 468.095  Hydrophilic surface: 121.852
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.