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IBS-ZINC02449935

 MMsINC code: MMs01868153
Type: Neutral
Formula: C20H17ClFN5
SMILES:   Clc1c2c3ncnc(N4CCN(CC4)c4ccc(F)cc4)c3[nH]c2ccc1
InChI:   InChI=1/C20H17ClFN5/c21-15-2-1-3-16-17(15)18-19(25-16)20(24-12-23-18)27-10-8-26(9-11-27)14-6-4-13(22)5-7-14/h1-7,12,25H,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.842 g/mol  logS: -5.53165  SlogP: 4.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325265  Sterimol/B1: 2.42331  Sterimol/B2: 2.74679  Sterimol/B3: 3.68512
  Sterimol/B4: 8.09801  Sterimol/L: 18.4779 
 
 Surface and Volume Properties
  Accessible surface: 594.762  Positive charged surface: 344.956  Negative charged surface: 243.996  Volume: 337.5
  Hydrophobic surface: 504.604  Hydrophilic surface: 90.158
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.