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PUBCHEM-ZINC06536212

 MMsINC code: MMs03787132
Type: Neutral
Formula: C11H13N3O6
SMILES:   O(C(=O)CNC(=O)C(N)CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H13N3O6/c12-9(6-15)11(17)13-5-10(16)20-8-3-1-7(2-4-8)14(18)19/h1-4,9,15H,5-6,12H2,(H,13,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=95.2916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.24 g/mol  logS: -2.18266  SlogP: -1.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633289  Sterimol/B1: 2.6085  Sterimol/B2: 3.13945  Sterimol/B3: 4.76782
  Sterimol/B4: 4.99171  Sterimol/L: 16.5308 
 
 Surface and Volume Properties
  Accessible surface: 510.619  Positive charged surface: 287.447  Negative charged surface: 223.172  Volume: 242
  Hydrophobic surface: 240.287  Hydrophilic surface: 270.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03787133
PUBCHEM-ZINC06536212