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KEYORGANICS-ZINC01398057

 MMsINC code: MMs02104582
Type: Neutral
Formula: C9H10N2O3
SMILES:   O=C1NC(=O)N(C=C1C(=O)C)CC=C
InChI:   InChI=1/C9H10N2O3/c1-3-4-11-5-7(6(2)12)8(13)10-9(11)14/h3,5H,1,4H2,2H3,(H,10,13,14)

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Potential Energy
Epot(MMFF94)=0.211109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -1.15159  SlogP: 0.1971  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0661087  Sterimol/B1: 2.87812  Sterimol/B2: 3.19661  Sterimol/B3: 3.52757
  Sterimol/B4: 4.7393  Sterimol/L: 12.3782 
 
 Surface and Volume Properties
  Accessible surface: 379.796  Positive charged surface: 223.08  Negative charged surface: 156.716  Volume: 177.875
  Hydrophobic surface: 182.376  Hydrophilic surface: 197.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.