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PUBCHEM-ZINC03024884

 MMsINC code: MMs02981825
Type: Neutral
Formula: C15H13N3O4
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)Cc1ccccc1
InChI:   InChI=1/C15H13N3O4/c19-14-7-6-12(8-13(14)18(21)22)10-16-17-15(20)9-11-4-2-1-3-5-11/h1-8,10,19H,9H2,(H,17,20)/b16-10+

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Potential Energy
Epot(MMFF94)=101.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.286 g/mol  logS: -4.0279  SlogP: 1.99317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337915  Sterimol/B1: 3.22748  Sterimol/B2: 3.6122  Sterimol/B3: 3.67008
  Sterimol/B4: 5.06147  Sterimol/L: 18.2983 
 
 Surface and Volume Properties
  Accessible surface: 547.139  Positive charged surface: 293.108  Negative charged surface: 254.031  Volume: 268.125
  Hydrophobic surface: 351.318  Hydrophilic surface: 195.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.