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NCID-ZINC01861965

 MMsINC code: MMs02373996
Type: Neutral
Formula: C12H18N2O3
SMILES:   O=C1NC(=O)N(C=C1)C1CC(CCO)C1(C)C
InChI:   InChI=1/C12H18N2O3/c1-12(2)8(4-6-15)7-9(12)14-5-3-10(16)13-11(14)17/h3,5,8-9,15H,4,6-7H2,1-2H3,(H,13,16,17)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=43.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -1.33854  SlogP: 0.849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151987  Sterimol/B1: 2.39209  Sterimol/B2: 3.58846  Sterimol/B3: 3.8981
  Sterimol/B4: 6.82605  Sterimol/L: 13.1131 
 
 Surface and Volume Properties
  Accessible surface: 437.665  Positive charged surface: 245.889  Negative charged surface: 146.171  Volume: 226.125
  Hydrophobic surface: 231.317  Hydrophilic surface: 206.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.