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NCID-ZINC01588947

 MMsINC code: MMs02244355
Type: Neutral
Formula: C22H15N5O4
SMILES:   O=C(Cc1nc2cc([N+](=O)[O-])ccc2nc1CC(=O)c1cccnc1)c1cccnc1
InChI:   InChI=1/C22H15N5O4/c28-21(14-3-1-7-23-12-14)10-19-20(11-22(29)15-4-2-8-24-13-15)26-18-9-16(27(30)31)5-6-17(18)25-19/h1-9,12-13H,10-11H2

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Potential Energy
Epot(MMFF94)=138.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.393 g/mol  logS: -3.53243  SlogP: 3.17874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801849  Sterimol/B1: 2.17805  Sterimol/B2: 2.53794  Sterimol/B3: 4.21501
  Sterimol/B4: 11.3066  Sterimol/L: 17.0173 
 
 Surface and Volume Properties
  Accessible surface: 659.195  Positive charged surface: 373.316  Negative charged surface: 285.879  Volume: 365.625
  Hydrophobic surface: 463.823  Hydrophilic surface: 195.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.