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NCID-ZINC05811070

 MMsINC code: MMs02500559
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-/m1/s1

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Potential Energy
Epot(MMFF94)=4.00113 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: 0.11647  Sterimol/B1: 2.37897  Sterimol/B2: 3.51394  Sterimol/B3: 3.55654
  Sterimol/B4: 5.26962  Sterimol/L: 12.1269 
 
 Surface and Volume Properties
  Accessible surface: 390.879  Positive charged surface: 236.177  Negative charged surface: 154.702  Volume: 188.125
  Hydrophobic surface: 241.882  Hydrophilic surface: 148.997
 
 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.