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NCID-ZINC01602991

 MMsINC code: MMs02255739
Type: Neutral
Formula: C17H13N3O4
SMILES:   O(C(=O)c1ccccc1)c1n(nc(c1)C)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H13N3O4/c1-12-11-16(24-17(21)13-5-3-2-4-6-13)19(18-12)14-7-9-15(10-8-14)20(22)23/h2-11H,1H3

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Potential Energy
Epot(MMFF94)=128.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.308 g/mol  logS: -5.06773  SlogP: 3.30812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034169  Sterimol/B1: 1.9715  Sterimol/B2: 2.83489  Sterimol/B3: 2.91127
  Sterimol/B4: 11.3541  Sterimol/L: 15.0187 
 
 Surface and Volume Properties
  Accessible surface: 557.535  Positive charged surface: 259.714  Negative charged surface: 297.822  Volume: 289.25
  Hydrophobic surface: 438.197  Hydrophilic surface: 119.338
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.