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CHEMDIV-ZINC04009353

 MMsINC code: MMs00922748
Type: Neutral
Formula: C12H14N2O3
SMILES:   O=C1N(CC(=O)NC)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C12H14N2O3/c1-13-8(15)5-14-11(16)9-6-2-3-7(4-6)10(9)12(14)17/h2-3,6-7,9-10H,4-5H2,1H3,(H,13,15)/t6-,7+,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=104.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -0.71048  SlogP: -0.4605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121127  Sterimol/B1: 3.10809  Sterimol/B2: 3.95629  Sterimol/B3: 4.06944
  Sterimol/B4: 4.58148  Sterimol/L: 13.5273 
 
 Surface and Volume Properties
  Accessible surface: 436.42  Positive charged surface: 311.766  Negative charged surface: 124.654  Volume: 213
  Hydrophobic surface: 276.571  Hydrophilic surface: 159.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.