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CHEMBRIDGE-ZINC04015945

 MMsINC code: MMs00759423
Type: Ionized
Formula: C22H16N4O4-2
SMILES:   O=C([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)/p-2/b23-13+,24-14+

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Potential Energy
Epot(MMFF94)=86.7163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.394 g/mol  logS: -5.08864  SlogP: 1.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28359e-08  Sterimol/B1: 2.09712  Sterimol/B2: 2.09835  Sterimol/B3: 2.85995
  Sterimol/B4: 7.55308  Sterimol/L: 21.4404 
 
 Surface and Volume Properties
  Accessible surface: 697.111  Positive charged surface: 343.377  Negative charged surface: 353.734  Volume: 369.625
  Hydrophobic surface: 479.295  Hydrophilic surface: 217.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00759422
CHEMBRIDGE-ZINC04015945