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NCID-ZINC01733670

 MMsINC code: MMs02356064
Type: Neutral
Formula: C10H9NO3
SMILES:   OC(=O)/C(=N/O)/C=C/c1ccccc1
InChI:   InChI=1/C10H9NO3/c12-10(13)9(11-14)7-6-8-4-2-1-3-5-8/h1-7,14H,(H,12,13)/b7-6+,11-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -2.00667  SlogP: 1.6146  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.73184e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09868  Sterimol/B3: 3.60741
  Sterimol/B4: 4.22102  Sterimol/L: 13.2832 
 
 Surface and Volume Properties
  Accessible surface: 400.232  Positive charged surface: 208.535  Negative charged surface: 191.697  Volume: 179
  Hydrophobic surface: 234.074  Hydrophilic surface: 166.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02356065
NCID-ZINC01733670