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NCID-ZINC01861967

 MMsINC code: MMs02373998
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+/m1/s1

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Potential Energy
Epot(MMFF94)=25.4453 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: 0.130539  Sterimol/B1: 1.969  Sterimol/B2: 3.21673  Sterimol/B3: 3.87296
  Sterimol/B4: 6.97841  Sterimol/L: 13.8632 
 
 Surface and Volume Properties
  Accessible surface: 434.884  Positive charged surface: 245.257  Negative charged surface: 138.125  Volume: 229.875
  Hydrophobic surface: 245.386  Hydrophilic surface: 189.498
 
 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.