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PUBCHEM-ZINC04603692

 MMsINC code: MMs03140706
Type: Neutral
Formula: C9H12N2O3
SMILES:   o1cccc1C(O\N=C(\N)/C(C)C)=O
InChI:   InChI=1/C9H12N2O3/c1-6(2)8(10)11-14-9(12)7-4-3-5-13-7/h3-6H,1-2H3,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.206 g/mol  logS: -2.3228  SlogP: 1.3646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471006  Sterimol/B1: 2.26267  Sterimol/B2: 2.48709  Sterimol/B3: 4.01829
  Sterimol/B4: 5.27557  Sterimol/L: 13.7623 
 
 Surface and Volume Properties
  Accessible surface: 419.76  Positive charged surface: 252.562  Negative charged surface: 167.199  Volume: 185.625
  Hydrophobic surface: 264.9  Hydrophilic surface: 154.86
 
 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.