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PUBCHEM-ZINC06092979

 MMsINC code: MMs03539176
Type: Neutral
Formula: C11H13N3O7
SMILES:   O1CC(O)C(O)C(O)C1N(N=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H13N3O7/c15-8-5-21-11(10(17)9(8)16)13(12-18)6-1-3-7(4-2-6)14(19)20/h1-4,8-11,15-17H,5H2/t8-,9+,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=124.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.239 g/mol  logS: -1.96951  SlogP: -0.4784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887557  Sterimol/B1: 2.81188  Sterimol/B2: 2.8495  Sterimol/B3: 4.07025
  Sterimol/B4: 5.10038  Sterimol/L: 14.8424 
 
 Surface and Volume Properties
  Accessible surface: 474.655  Positive charged surface: 240.128  Negative charged surface: 234.527  Volume: 240.5
  Hydrophobic surface: 256.941  Hydrophilic surface: 217.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03539177
PUBCHEM-ZINC06092979