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PUBCHEM-ZINC00201200

 MMsINC code: MMs02638838
Type: Neutral
Formula: C21H15FN4
SMILES:   Fc1ccc(Nc2n3c(nc2-c2c4c([nH]c2)cccc4)C=CC=C3)cc1
InChI:   InChI=1/C21H15FN4/c22-14-8-10-15(11-9-14)24-21-20(25-19-7-3-4-12-26(19)21)17-13-23-18-6-2-1-5-16(17)18/h1-13,23-24H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.377 g/mol  logS: -5.52736  SlogP: 5.4116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850613  Sterimol/B1: 3.72007  Sterimol/B2: 3.94667  Sterimol/B3: 5.93133
  Sterimol/B4: 6.5716  Sterimol/L: 14.423 
 
 Surface and Volume Properties
  Accessible surface: 571.871  Positive charged surface: 296.672  Negative charged surface: 264.252  Volume: 322.375
  Hydrophobic surface: 501.85  Hydrophilic surface: 70.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.