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PUBCHEM-ZINC05594604

 MMsINC code: MMs03317795
Type: Neutral
Formula: C12H14N2O3
SMILES:   O1C(CO)C(O)CC1n1c2c(cc1)cncc2
InChI:   InChI=1/C12H14N2O3/c15-7-11-10(16)5-12(17-11)14-4-2-8-6-13-3-1-9(8)14/h1-4,6,10-12,15-16H,5,7H2/t10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=64.2346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -0.27955  SlogP: 0.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801677  Sterimol/B1: 2.59118  Sterimol/B2: 2.98095  Sterimol/B3: 3.83123
  Sterimol/B4: 5.82411  Sterimol/L: 12.9423 
 
 Surface and Volume Properties
  Accessible surface: 443.279  Positive charged surface: 318.179  Negative charged surface: 119.288  Volume: 219.25
  Hydrophobic surface: 301.678  Hydrophilic surface: 141.601
 
 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.