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PUBCHEM-ZINC04565076

 MMsINC code: MMs03134762
Type: Neutral
Formula: C15H17N3O6
SMILES:   O=C1Nc2c(N(C(=O)CCC(OC)=O)C(C1)C)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C15H17N3O6/c1-9-7-13(19)16-11-4-3-10(18(22)23)8-12(11)17(9)14(20)5-6-15(21)24-2/h3-4,8-9H,5-7H2,1-2H3,(H,16,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=90.3846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.316 g/mol  logS: -3.00328  SlogP: 1.6117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207023  Sterimol/B1: 2.2726  Sterimol/B2: 2.85165  Sterimol/B3: 6.44406
  Sterimol/B4: 8.2776  Sterimol/L: 14.1099 
 
 Surface and Volume Properties
  Accessible surface: 552.041  Positive charged surface: 324.485  Negative charged surface: 227.557  Volume: 291.75
  Hydrophobic surface: 317.44  Hydrophilic surface: 234.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.