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PUBCHEM-ZINC04824026

 MMsINC code: MMs03175630
Type: Neutral
Formula: C12H14N2O3
SMILES:   O1C(CO)C(O)CC1n1c2c(nc1)cccc2
InChI:   InChI=1/C12H14N2O3/c15-6-11-10(16)5-12(17-11)14-7-13-8-3-1-2-4-9(8)14/h1-4,7,10-12,15-16H,5-6H2/t10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=55.5054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -1.66749  SlogP: 0.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688664  Sterimol/B1: 2.9989  Sterimol/B2: 3.30674  Sterimol/B3: 4.0685
  Sterimol/B4: 4.25167  Sterimol/L: 13.7543 
 
 Surface and Volume Properties
  Accessible surface: 446.655  Positive charged surface: 299.592  Negative charged surface: 147.063  Volume: 219.75
  Hydrophobic surface: 306.455  Hydrophilic surface: 140.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.