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CHEMBRIDGE-ZINC04983631

 MMsINC code: MMs00819249
Type: Neutral
Formula: C19H16N4O3
SMILES:   O=C(Nc1ccccc1)c1cc([N+](=O)[O-])c(NCc2cccnc2)cc1
InChI:   InChI=1/C19H16N4O3/c24-19(22-16-6-2-1-3-7-16)15-8-9-17(18(11-15)23(25)26)21-13-14-5-4-10-20-12-14/h1-12,21H,13H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.362 g/mol  logS: -4.45132  SlogP: 4.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256968  Sterimol/B1: 3.53416  Sterimol/B2: 3.5739  Sterimol/B3: 3.65883
  Sterimol/B4: 6.08414  Sterimol/L: 20.4848 
 
 Surface and Volume Properties
  Accessible surface: 610.76  Positive charged surface: 337.145  Negative charged surface: 273.615  Volume: 321.25
  Hydrophobic surface: 470.814  Hydrophilic surface: 139.946
 
 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.