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ENAMINE-ZINC01708259

 MMsINC code: MMs01243524
Type: Neutral
Formula: C7H12N2O2
SMILES:   O=C1NC(=O)N(CC1)C(C)C
InChI:   InChI=1/C7H12N2O2/c1-5(2)9-4-3-6(10)8-7(9)11/h5H,3-4H2,1-2H3,(H,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.4772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.185 g/mol  logS: -0.57083  SlogP: 0.3367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235806  Sterimol/B1: 2.49686  Sterimol/B2: 3.4795  Sterimol/B3: 3.90502
  Sterimol/B4: 4.61594  Sterimol/L: 10.3109 
 
 Surface and Volume Properties
  Accessible surface: 333.622  Positive charged surface: 228.235  Negative charged surface: 105.388  Volume: 151
  Hydrophobic surface: 187.954  Hydrophilic surface: 145.668
 
 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.