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NCID-ZINC01580070

 MMsINC code: MMs02237742
Type: Neutral
Formula: C7H12N2O2
SMILES:   O=C1N(C(C)C)C(=O)NC1C
InChI:   InChI=1/C7H12N2O2/c1-4(2)9-6(10)5(3)8-7(9)11/h4-5H,1-3H3,(H,8,11)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.77001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.185 g/mol  logS: -1.01612  SlogP: 0.3351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202069  Sterimol/B1: 2.63104  Sterimol/B2: 3.04113  Sterimol/B3: 3.61597
  Sterimol/B4: 4.00571  Sterimol/L: 10.4123 
 
 Surface and Volume Properties
  Accessible surface: 339.1  Positive charged surface: 223.91  Negative charged surface: 115.19  Volume: 150.125
  Hydrophobic surface: 180.761  Hydrophilic surface: 158.339
 
 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.