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IBS-ZINC06759193

 MMsINC code: MMs01969361
Type: Neutral
Formula: C20H16FN5O
SMILES:   Fc1ccc(cc1)-c1nc-2n(n1)C=Nc1n(Cc3occc3)c(C)c(c1-2)C
InChI:   InChI=1/C20H16FN5O/c1-12-13(2)25(10-16-4-3-9-27-16)19-17(12)20-23-18(24-26(20)11-22-19)14-5-7-15(21)8-6-14/h3-9,11H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.38 g/mol  logS: -6.74223  SlogP: 4.59874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539253  Sterimol/B1: 2.11227  Sterimol/B2: 3.61199  Sterimol/B3: 3.97774
  Sterimol/B4: 7.69658  Sterimol/L: 17.9249 
 
 Surface and Volume Properties
  Accessible surface: 602.371  Positive charged surface: 336.124  Negative charged surface: 266.247  Volume: 334
  Hydrophobic surface: 520.784  Hydrophilic surface: 81.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.