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PUBCHEM-ZINC01089956

 MMsINC code: MMs02767512
Type: Neutral
Formula: C12H17N3O6
SMILES:   O1C2COC1C(OCC)(O)CC2n1cc([N+](=O)[O-])nc1C
InChI:   InChI=1/C12H17N3O6/c1-3-20-12(16)4-8(9-6-19-11(12)21-9)14-5-10(15(17)18)13-7(14)2/h5,8-9,11,16H,3-4,6H2,1-2H3/t8-,9+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=131.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.283 g/mol  logS: -1.96562  SlogP: 0.60662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278137  Sterimol/B1: 2.44375  Sterimol/B2: 3.3629  Sterimol/B3: 4.97215
  Sterimol/B4: 7.09315  Sterimol/L: 11.8047 
 
 Surface and Volume Properties
  Accessible surface: 444.216  Positive charged surface: 262.778  Negative charged surface: 181.438  Volume: 250.375
  Hydrophobic surface: 255.773  Hydrophilic surface: 188.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.