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CHEMBLOCK-ZINC00077438

 MMsINC code: MMs00494252
Type: Neutral
Formula: C12H18N2O2
SMILES:   O=C1N(CC(C)C)C(=O)N(C=C1C)CC=C
InChI:   InChI=1/C12H18N2O2/c1-5-6-13-8-10(4)11(15)14(12(13)16)7-9(2)3/h5,8-9H,1,6-7H2,2-4H3

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Potential Energy
Epot(MMFF94)=6.08925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.445  SlogP: 1.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125372  Sterimol/B1: 2.23358  Sterimol/B2: 2.60688  Sterimol/B3: 3.70964
  Sterimol/B4: 8.80539  Sterimol/L: 11.2032 
 
 Surface and Volume Properties
  Accessible surface: 444.816  Positive charged surface: 297.436  Negative charged surface: 147.38  Volume: 230.5
  Hydrophobic surface: 313.192  Hydrophilic surface: 131.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.