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IBS-ZINC04981267

 MMsINC code: MMs01910110
Type: Tautomer
Formula: C16H20ClN5
SMILES:   Clc1cc2c3ncnc(NCCN(CC)CC)c3[nH]c2cc1
InChI:   InChI=1/C16H20ClN5/c1-3-22(4-2)8-7-18-16-15-14(19-10-20-16)12-9-11(17)5-6-13(12)21-15/h5-6,9-10,21H,3-4,7-8H2,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.824 g/mol  logS: -3.78744  SlogP: 3.5182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347473  Sterimol/B1: 2.32077  Sterimol/B2: 2.33844  Sterimol/B3: 4.80633
  Sterimol/B4: 7.40993  Sterimol/L: 18.4349 
 
 Surface and Volume Properties
  Accessible surface: 586.64  Positive charged surface: 376.455  Negative charged surface: 204.958  Volume: 305.25
  Hydrophobic surface: 438.256  Hydrophilic surface: 148.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01910109
IBS-ZINC04981267