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NCID-ZINC04990426

 MMsINC code: MMs02424538
Type: Neutral
Formula: C12H16N2O3
SMILES:   O(C)c1cc(ccc1)/C(=N\OC(=O)N(C)C)/C
InChI:   InChI=1/C12H16N2O3/c1-9(13-17-12(15)14(2)3)10-6-5-7-11(8-10)16-4/h5-8H,1-4H3/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.00609  SlogP: 2.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013079  Sterimol/B1: 2.13972  Sterimol/B2: 2.51217  Sterimol/B3: 2.51272
  Sterimol/B4: 7.12971  Sterimol/L: 14.6404 
 
 Surface and Volume Properties
  Accessible surface: 483.534  Positive charged surface: 362.432  Negative charged surface: 121.102  Volume: 234.625
  Hydrophobic surface: 420.21  Hydrophilic surface: 63.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.