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IBS-ZINC02427007

 MMsINC code: MMs01860484
Type: Tautomer
Formula: C21H20ClN5
SMILES:   Clc1c2c3ncnc(N4CCN(CC4)Cc4ccccc4)c3[nH]c2ccc1
InChI:   InChI=1/C21H20ClN5/c22-16-7-4-8-17-18(16)19-20(25-17)21(24-14-23-19)27-11-9-26(10-12-27)13-15-5-2-1-3-6-15/h1-8,14,25H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.965 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: 0.06198  Sterimol/B1: 2.67812  Sterimol/B2: 2.86788  Sterimol/B3: 4.88542
  Sterimol/B4: 7.78693  Sterimol/L: 17.0518 
 
 Surface and Volume Properties
  Accessible surface: 631.087  Positive charged surface: 395.075  Negative charged surface: 230.254  Volume: 354.125
  Hydrophobic surface: 543.459  Hydrophilic surface: 87.628
 
 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:


MMs01860483
IBS-ZINC02427007