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ENAMINE-ZINC03296967

 MMsINC code: MMs01356463
Type: Neutral
Formula: C8H12N2O2
SMILES:   O=C1N(C(C)(C)C)C(=O)NC=C1
InChI:   InChI=1/C8H12N2O2/c1-8(2,3)10-6(11)4-5-9-7(10)12/h4-5H,1-3H3,(H,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -1.28869  SlogP: 0.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203643  Sterimol/B1: 2.37511  Sterimol/B2: 3.24509  Sterimol/B3: 4.68649
  Sterimol/B4: 4.87324  Sterimol/L: 9.8535 
 
 Surface and Volume Properties
  Accessible surface: 336.848  Positive charged surface: 207.362  Negative charged surface: 129.486  Volume: 159.125
  Hydrophobic surface: 206.32  Hydrophilic surface: 130.528
 
 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.