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CHEMBRIDGE-ZINC00299121

 MMsINC code: MMs00603539
Type: Neutral
Formula: C15H13N3O4
SMILES:   O=C(NNC(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H13N3O4/c19-14(10-11-4-2-1-3-5-11)16-17-15(20)12-6-8-13(9-7-12)18(21)22/h1-9H,10H2,(H,16,19)(H,17,20)

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Potential Energy
Epot(MMFF94)=96.8195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.286 g/mol  logS: -4.4351  SlogP: 1.59847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351223  Sterimol/B1: 3.14078  Sterimol/B2: 3.61717  Sterimol/B3: 3.61846
  Sterimol/B4: 5.68183  Sterimol/L: 18.2223 
 
 Surface and Volume Properties
  Accessible surface: 537.888  Positive charged surface: 257.38  Negative charged surface: 280.507  Volume: 266.5
  Hydrophobic surface: 359.956  Hydrophilic surface: 177.932
 
 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.