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ASINEX-ZINC00678335

 MMsINC code: MMs00148506
Type: Ionized
Formula: C20H21ClN5O2+
SMILES:   Clc1cc2c(nc(nc2-c2ccccc2)NNC(=O)C[NH+]2CCOCC2)cc1
InChI:   InChI=1/C20H20ClN5O2/c21-15-6-7-17-16(12-15)19(14-4-2-1-3-5-14)23-20(22-17)25-24-18(27)13-26-8-10-28-11-9-26/h1-7,12H,8-11,13H2,(H,24,27)(H,22,23,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.874 g/mol  logS: -5.92999  SlogP: 1.3084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413841  Sterimol/B1: 2.22886  Sterimol/B2: 3.57048  Sterimol/B3: 3.9771
  Sterimol/B4: 9.67007  Sterimol/L: 18.6004 
 
 Surface and Volume Properties
  Accessible surface: 677.407  Positive charged surface: 425.802  Negative charged surface: 245.879  Volume: 370
  Hydrophobic surface: 539.49  Hydrophilic surface: 137.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00148505
ASINEX-ZINC00678335