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CHEMBRIDGE-ZINC04949534

 MMsINC code: MMs00813336
Type: Neutral
Formula: C13H13N3O5
SMILES:   Oc1c(cccc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(=O)C
InChI:   InChI=1/C13H13N3O5/c1-6-10(7(2)17)11(15-13(19)14-6)8-4-3-5-9(12(8)18)16(20)21/h3-5,11,18H,1-2H3,(H2,14,15,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=50.9821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.263 g/mol  logS: -2.87638  SlogP: 1.6128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207703  Sterimol/B1: 3.31258  Sterimol/B2: 3.6778  Sterimol/B3: 4.4654
  Sterimol/B4: 6.26095  Sterimol/L: 13.0306 
 
 Surface and Volume Properties
  Accessible surface: 459.267  Positive charged surface: 223.036  Negative charged surface: 236.231  Volume: 247.5
  Hydrophobic surface: 235.125  Hydrophilic surface: 224.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.