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NCID-ZINC01632423

 MMsINC code: MMs02276961
Type: Neutral
Formula: C11H16N2O4
SMILES:   O=C1NC(=O)N(C=C1)C1CC(CO)C(C1)CO
InChI:   InChI=1/C11H16N2O4/c14-5-7-3-9(4-8(7)6-15)13-2-1-10(16)12-11(13)17/h1-2,7-9,14-15H,3-6H2,(H,12,16,17)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=17.9154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -0.60702  SlogP: -0.5687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174696  Sterimol/B1: 3.10399  Sterimol/B2: 4.39121  Sterimol/B3: 4.58046
  Sterimol/B4: 4.95615  Sterimol/L: 12.2603 
 
 Surface and Volume Properties
  Accessible surface: 433.167  Positive charged surface: 303.731  Negative charged surface: 129.436  Volume: 217.75
  Hydrophobic surface: 232.815  Hydrophilic surface: 200.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.