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PUBCHEM-ZINC05513918

 MMsINC code: MMs03293666
Type: Neutral
Formula: C13H13N3O6
SMILES:   O(C)c1ccc(cc1)C(C[N+](=O)[O-])C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C13H13N3O6/c1-22-8-4-2-7(3-5-8)9(6-16(20)21)10-11(17)14-13(19)15-12(10)18/h2-5,9-10H,6H2,1H3,(H2,14,15,17,18,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=33.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.262 g/mol  logS: -2.79929  SlogP: 0.0377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.262052  Sterimol/B1: 3.16661  Sterimol/B2: 4.02583  Sterimol/B3: 5.0557
  Sterimol/B4: 5.78196  Sterimol/L: 13.2254 
 
 Surface and Volume Properties
  Accessible surface: 471.425  Positive charged surface: 265.27  Negative charged surface: 206.155  Volume: 251.25
  Hydrophobic surface: 229.675  Hydrophilic surface: 241.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.