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CHEMDIV-ZINC00756779

 MMsINC code: MMs00858680
Type: Tautomer
Formula: C24H17FN4
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3Nc2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C24H17FN4/c25-18-11-13-20(14-12-18)29-15-21(17-7-3-1-4-8-17)22-23(26-16-27-24(22)29)28-19-9-5-2-6-10-19/h1-16H,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.426 g/mol  logS: -8.18551  SlogP: 5.9702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537691  Sterimol/B1: 2.32431  Sterimol/B2: 3.11009  Sterimol/B3: 3.28713
  Sterimol/B4: 9.96817  Sterimol/L: 17.4808 
 
 Surface and Volume Properties
  Accessible surface: 631.086  Positive charged surface: 353.673  Negative charged surface: 273.126  Volume: 363.375
  Hydrophobic surface: 574.579  Hydrophilic surface: 56.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00858679
CHEMDIV-ZINC00756779