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IBS-ZINC04825524

 MMsINC code: MMs01899048
Type: Neutral
Formula: C19H12N4O3
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)c1c2nc3c(nc2ccc1)cccc3
InChI:   InChI=1/C19H12N4O3/c24-19(20-12-8-10-13(11-9-12)23(25)26)14-4-3-7-17-18(14)22-16-6-2-1-5-15(16)21-17/h1-11H,(H,20,24)

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Potential Energy
Epot(MMFF94)=137.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.33 g/mol  logS: -5.25978  SlogP: 3.9435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110427  Sterimol/B1: 2.48667  Sterimol/B2: 2.97933  Sterimol/B3: 3.36668
  Sterimol/B4: 8.34369  Sterimol/L: 17.6153 
 
 Surface and Volume Properties
  Accessible surface: 569.748  Positive charged surface: 271.175  Negative charged surface: 298.573  Volume: 304.875
  Hydrophobic surface: 413.975  Hydrophilic surface: 155.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.