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ENAMINE-ZINC03304188

 MMsINC code: MMs01360149
Type: Neutral
Formula: C12H16N2O2
SMILES:   O=C1NC=C(C=C1)C(=O)NC1CCCCC1
InChI:   InChI=1/C12H16N2O2/c15-11-7-6-9(8-13-11)12(16)14-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,13,15)(H,14,16)

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Potential Energy
Epot(MMFF94)=29.2169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -2.34364  SlogP: 1.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608625  Sterimol/B1: 2.75609  Sterimol/B2: 2.92272  Sterimol/B3: 3.49079
  Sterimol/B4: 4.66711  Sterimol/L: 14.7061 
 
 Surface and Volume Properties
  Accessible surface: 436.945  Positive charged surface: 281.906  Negative charged surface: 155.038  Volume: 215
  Hydrophobic surface: 325.631  Hydrophilic surface: 111.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.