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CHEMBLOCK-ZINC01423655

 MMsINC code: MMs00519803
Type: Neutral
Formula: C12H12N2O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)c1[nH]cnc1
InChI:   InChI=1/C12H12N2O3/c1-16-10-4-3-8(5-11(10)17-2)12(15)9-6-13-7-14-9/h3-7H,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.31559  SlogP: 1.6579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290818  Sterimol/B1: 1.969  Sterimol/B2: 2.60438  Sterimol/B3: 2.70805
  Sterimol/B4: 7.57127  Sterimol/L: 13.6238 
 
 Surface and Volume Properties
  Accessible surface: 441.915  Positive charged surface: 337.767  Negative charged surface: 104.148  Volume: 215.75
  Hydrophobic surface: 335.236  Hydrophilic surface: 106.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.