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IBS-ZINC02336661

 MMsINC code: MMs01836053
Type: Neutral
Formula: C20H17ClFN5
SMILES:   Clc1cc2c3ncnc(N4CCN(CC4)c4ccc(F)cc4)c3[nH]c2cc1
InChI:   InChI=1/C20H17ClFN5/c21-13-1-6-17-16(11-13)18-19(25-17)20(24-12-23-18)27-9-7-26(8-10-27)15-4-2-14(22)3-5-15/h1-6,11-12,25H,7-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.459 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: 0.0320657  Sterimol/B1: 2.23852  Sterimol/B2: 3.45844  Sterimol/B3: 4.18435
  Sterimol/B4: 7.02907  Sterimol/L: 19.6871 
 
 Surface and Volume Properties
  Accessible surface: 613.16  Positive charged surface: 348.23  Negative charged surface: 258.391  Volume: 337.75
  Hydrophobic surface: 510.52  Hydrophilic surface: 102.64
 
 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.