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IBS-ZINC02365702

 MMsINC code: MMs01844566
Type: Tautomer
Formula: C21H20ClN5
SMILES:   Clc1cc2c3ncnc(N4CCN(CC4)Cc4ccccc4)c3[nH]c2cc1
InChI:   InChI=1/C21H20ClN5/c22-16-6-7-18-17(12-16)19-20(25-18)21(24-14-23-19)27-10-8-26(9-11-27)13-15-4-2-1-3-5-15/h1-7,12,14,25H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.879 g/mol  logS: -5.18071  SlogP: 4.3531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060842  Sterimol/B1: 2.69246  Sterimol/B2: 2.84438  Sterimol/B3: 4.8438
  Sterimol/B4: 7.86663  Sterimol/L: 18.2458 
 
 Surface and Volume Properties
  Accessible surface: 632.503  Positive charged surface: 386.639  Negative charged surface: 240.425  Volume: 354
  Hydrophobic surface: 535.65  Hydrophilic surface: 96.853
 
 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: 1
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Parent related molecule:


MMs01844565
IBS-ZINC02365702