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ENAMINE-ZINC06948888

 MMsINC code: MMs01716727
Type: Neutral
Formula: C16H12N2O4
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=C\1/c2c(N(C)C/1=O)cccc2
InChI:   InChI=1/C16H12N2O4/c1-17-13-5-3-2-4-11(13)12(16(17)20)8-10-6-7-15(19)14(9-10)18(21)22/h2-9,19H,1H3/b12-8-

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Potential Energy
Epot(MMFF94)=102.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.282 g/mol  logS: -4.31497  SlogP: 2.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471173  Sterimol/B1: 2.10124  Sterimol/B2: 2.55276  Sterimol/B3: 4.27351
  Sterimol/B4: 7.13974  Sterimol/L: 14.9487 
 
 Surface and Volume Properties
  Accessible surface: 496.072  Positive charged surface: 271.082  Negative charged surface: 224.991  Volume: 264.375
  Hydrophobic surface: 360.39  Hydrophilic surface: 135.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.