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PUBCHEM-ZINC05760413

 MMsINC code: MMs03373834
Type: Neutral
Formula: C9H12N2O2
SMILES:   O=C(NC(C)C)c1[nH+]cccc1[O-]
InChI:   InChI=1/C9H12N2O2/c1-6(2)11-9(13)8-7(12)4-3-5-10-8/h3-6,12H,1-2H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -0.95432  SlogP: 0.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645731  Sterimol/B1: 2.2593  Sterimol/B2: 3.87358  Sterimol/B3: 4.15288
  Sterimol/B4: 4.71034  Sterimol/L: 12.261 
 
 Surface and Volume Properties
  Accessible surface: 383.899  Positive charged surface: 243.158  Negative charged surface: 140.741  Volume: 177
  Hydrophobic surface: 232.606  Hydrophilic surface: 151.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  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.