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CHEMDIV-ZINC06781215

 MMsINC code: MMs01021655
Type: Neutral
Formula: C24H16FN5O
SMILES:   Fc1ccc(cc1)CN1c2n(-c3c(cccc3)C1=O)c(nn2)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H16FN5O/c25-16-11-9-15(10-12-16)14-29-23(31)18-6-2-4-8-21(18)30-22(27-28-24(29)30)19-13-26-20-7-3-1-5-17(19)20/h1-13,26H,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.424 g/mol  logS: -7.55993  SlogP: 4.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10423  Sterimol/B1: 2.46478  Sterimol/B2: 2.6785  Sterimol/B3: 5.02755
  Sterimol/B4: 9.56235  Sterimol/L: 15.9087 
 
 Surface and Volume Properties
  Accessible surface: 631.833  Positive charged surface: 317.959  Negative charged surface: 309.727  Volume: 370.75
  Hydrophobic surface: 521.262  Hydrophilic surface: 110.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.