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CHEMBRIDGE-ZINC02848943

 MMsINC code: MMs00726631
Type: Neutral
Formula: C22H18N4O6
SMILES:   Oc1cc(cc(O)c1)C(=O)N\N=C/c1ccc(cc1)\C=N\NC(=O)c1cc(O)cc(O)c1
InChI:   InChI=1/C22H18N4O6/c27-17-5-15(6-18(28)9-17)21(31)25-23-11-13-1-2-14(4-3-13)12-24-26-22(32)16-7-19(29)10-20(30)8-16/h1-12,27-30H,(H,25,31)(H,26,32)/b23-11-,24-12+

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Potential Energy
Epot(MMFF94)=161.948 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: 0.014438  Sterimol/B1: 2.20727  Sterimol/B2: 4.00577  Sterimol/B3: 4.6372
  Sterimol/B4: 7.14655  Sterimol/L: 21.7598 
 
 Surface and Volume Properties
  Accessible surface: 730.743  Positive charged surface: 422.259  Negative charged surface: 308.485  Volume: 385.625
  Hydrophobic surface: 366.278  Hydrophilic surface: 364.465
 
 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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Ions/Tautomers related molecules


MMs00726632
CHEMBRIDGE-ZINC02848943