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PUBCHEM-ZINC06091585

 MMsINC code: MMs03537612
Type: Neutral
Formula: C9H12N2O5
SMILES:   O1C(CO)C(O)CC1n1cc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H12N2O5/c12-5-8-7(13)3-9(16-8)10-2-1-6(4-10)11(14)15/h1-2,4,7-9,12-13H,3,5H2/t7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=63.1077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.204 g/mol  logS: -0.48124  SlogP: 0.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118841  Sterimol/B1: 2.2735  Sterimol/B2: 3.29689  Sterimol/B3: 4.47309
  Sterimol/B4: 4.98275  Sterimol/L: 13.3615 
 
 Surface and Volume Properties
  Accessible surface: 427.578  Positive charged surface: 246.945  Negative charged surface: 180.634  Volume: 195.25
  Hydrophobic surface: 199.969  Hydrophilic surface: 227.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.