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PUBCHEM-ZINC06371877

 MMsINC code: MMs03690049
Type: Neutral
Formula: C7H12N2O2
SMILES:   O=C1NC(CC1)C(=O)N(C)C
InChI:   InChI=1/C7H12N2O2/c1-9(2)7(11)5-3-4-6(10)8-5/h5H,3-4H2,1-2H3,(H,8,10)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.185 g/mol  logS: -0.06222  SlogP: -0.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185307  Sterimol/B1: 2.58559  Sterimol/B2: 2.80038  Sterimol/B3: 3.77393
  Sterimol/B4: 4.48809  Sterimol/L: 10.5397 
 
 Surface and Volume Properties
  Accessible surface: 342.342  Positive charged surface: 263.611  Negative charged surface: 78.7303  Volume: 152
  Hydrophobic surface: 234.755  Hydrophilic surface: 107.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.