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CHEMBRIDGE-ZINC02854266

 MMsINC code: MMs00727361
Type: Tautomer
Formula: C22H18N4O6
SMILES:   Oc1cc(O)ccc1C(=O)N\N=C/c1ccc(cc1)\C=N\NC(=O)c1ccc(O)cc1O
InChI:   InChI=1/C22H18N4O6/c27-15-5-7-17(19(29)9-15)21(31)25-23-11-13-1-2-14(4-3-13)12-24-26-22(32)18-8-6-16(28)10-20(18)30/h1-12,27-30H,(H,25,31)(H,26,32)/b23-11-,24-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.408 g/mol  logS: -4.24362  SlogP: 2.0368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177781  Sterimol/B1: 2.27183  Sterimol/B2: 4.06488  Sterimol/B3: 4.62613
  Sterimol/B4: 7.70663  Sterimol/L: 21.3584 
 
 Surface and Volume Properties
  Accessible surface: 724.524  Positive charged surface: 427.886  Negative charged surface: 296.638  Volume: 383.625
  Hydrophobic surface: 387.662  Hydrophilic surface: 336.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00727360
CHEMBRIDGE-ZINC02854266