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NCID-ZINC01629007

 MMsINC code: MMs02274666
Type: Neutral
Formula: C10H12N2O3
SMILES:   O=C1NC(=O)N(C=C1C)C1CC(=O)CC1
InChI:   InChI=1/C10H12N2O3/c1-6-5-12(10(15)11-9(6)14)7-2-3-8(13)4-7/h5,7H,2-4H2,1H3,(H,11,14,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=4.5424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.76981  SlogP: 0.5636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117279  Sterimol/B1: 2.42812  Sterimol/B2: 3.50605  Sterimol/B3: 3.64178
  Sterimol/B4: 5.32128  Sterimol/L: 12.1568 
 
 Surface and Volume Properties
  Accessible surface: 394.098  Positive charged surface: 238.787  Negative charged surface: 155.311  Volume: 189.75
  Hydrophobic surface: 242.996  Hydrophilic surface: 151.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.