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CHEMBRIDGE-ZINC04015945

 MMsINC code: MMs00759422
Type: Neutral
Formula: C22H18N4O4
SMILES:   OC(=O)c1ccccc1N\N=C\c1ccc(cc1)\C=N\Nc1ccccc1C(O)=O
InChI:   InChI=1/C22H18N4O4/c27-21(28)17-5-1-3-7-19(17)25-23-13-15-9-11-16(12-10-15)14-24-26-20-8-4-2-6-18(20)22(29)30/h1-14,25-26H,(H,27,28)(H,29,30)/b23-13+,24-14+

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Potential Energy
Epot(MMFF94)=113.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.41 g/mol  logS: -4.56774  SlogP: 3.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00076137  Sterimol/B1: 2.18756  Sterimol/B2: 2.24016  Sterimol/B3: 2.42528
  Sterimol/B4: 8.36294  Sterimol/L: 21.6956 
 
 Surface and Volume Properties
  Accessible surface: 692.143  Positive charged surface: 400.475  Negative charged surface: 291.668  Volume: 376.875
  Hydrophobic surface: 454.125  Hydrophilic surface: 238.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00759423
CHEMBRIDGE-ZINC04015945