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ENAMINE-ZINC03127814

 MMsINC code: MMs01290898
Type: Neutral
Formula: C13H13N3O6
SMILES:   Oc1ccc([N+](=O)[O-])cc1C1NC(=O)NC(=C)C1C(OC)=O
InChI:   InChI=1/C13H13N3O6/c1-6-10(12(18)22-2)11(15-13(19)14-6)8-5-7(16(20)21)3-4-9(8)17/h3-5,10-11,17H,1H2,2H3,(H2,14,15,19)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=74.8129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.262 g/mol  logS: -2.67578  SlogP: 1.0527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.303745  Sterimol/B1: 2.06609  Sterimol/B2: 2.15269  Sterimol/B3: 6.49482
  Sterimol/B4: 8.03229  Sterimol/L: 12.928 
 
 Surface and Volume Properties
  Accessible surface: 495.252  Positive charged surface: 283.011  Negative charged surface: 212.24  Volume: 253.875
  Hydrophobic surface: 240.172  Hydrophilic surface: 255.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.