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PUBCHEM-ZINC06379558

 MMsINC code: MMs03692847
Type: Neutral
Formula: C13H11N3O7
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=C/1\NC(=O)N(CC(OC)=O)C\1=O
InChI:   InChI=1/C13H11N3O7/c1-23-11(18)6-15-12(19)8(14-13(15)20)4-7-2-3-10(17)9(5-7)16(21)22/h2-5,17H,6H2,1H3,(H,14,20)/b8-4-

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Potential Energy
Epot(MMFF94)=69.5283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.245 g/mol  logS: -3.21021  SlogP: 0.3661  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0472192  Sterimol/B1: 2.42277  Sterimol/B2: 3.61281  Sterimol/B3: 4.73483
  Sterimol/B4: 5.03279  Sterimol/L: 17.8113 
 
 Surface and Volume Properties
  Accessible surface: 521.436  Positive charged surface: 288.533  Negative charged surface: 232.903  Volume: 260.25
  Hydrophobic surface: 261.76  Hydrophilic surface: 259.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.