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ASINEX-ZINC04905863

 MMsINC code: MMs00401144
Type: Neutral
Formula: C20H18ClN5O
SMILES:   Clc1ccc(-n2nc(c3C=C(CNCc4cccnc4)C(=O)Nc23)C)cc1
InChI:   InChI=1/C20H18ClN5O/c1-13-18-9-15(12-23-11-14-3-2-8-22-10-14)20(27)24-19(18)26(25-13)17-6-4-16(21)5-7-17/h2-10,23H,11-12H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=93.8328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.851 g/mol  logS: -4.01433  SlogP: 3.62082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085743  Sterimol/B1: 2.07646  Sterimol/B2: 3.85659  Sterimol/B3: 4.59872
  Sterimol/B4: 9.36463  Sterimol/L: 18.6212 
 
 Surface and Volume Properties
  Accessible surface: 645.06  Positive charged surface: 362.73  Negative charged surface: 282.33  Volume: 353
  Hydrophobic surface: 539.976  Hydrophilic surface: 105.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00401145
ASINEX-ZINC04905863