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NCID-ZINC01674966

 MMsINC code: MMs02310348
Type: Neutral
Formula: C8H12N2O2
SMILES:   O=C1NC(=O)N(C=C1C)C(C)C
InChI:   InChI=1/C8H12N2O2/c1-5(2)10-4-6(3)7(11)9-8(10)12/h4-5H,1-3H3,(H,9,11,12)

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Potential Energy
Epot(MMFF94)=-2.07818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -0.97843  SlogP: 0.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151577  Sterimol/B1: 2.42804  Sterimol/B2: 3.62236  Sterimol/B3: 3.62621
  Sterimol/B4: 5.23014  Sterimol/L: 10.4346 
 
 Surface and Volume Properties
  Accessible surface: 352.962  Positive charged surface: 225.534  Negative charged surface: 127.427  Volume: 161.625
  Hydrophobic surface: 212.615  Hydrophilic surface: 140.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.