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ASINEX-ZINC00144198

 MMsINC code: MMs00082155
Type: Tautomer
Formula: C17H13ClN4
SMILES:   Clc1cc(C)c(N\C=C(/C#N)\c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C17H13ClN4/c1-11-8-13(18)6-7-14(11)20-10-12(9-19)17-21-15-4-2-3-5-16(15)22-17/h2-8,10,20H,1H3,(H,21,22)/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.772 g/mol  logS: -4.75505  SlogP: 4.5013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00258278  Sterimol/B1: 2.1024  Sterimol/B2: 2.51198  Sterimol/B3: 3.83602
  Sterimol/B4: 6.90109  Sterimol/L: 17.2622 
 
 Surface and Volume Properties
  Accessible surface: 556.609  Positive charged surface: 257.143  Negative charged surface: 299.466  Volume: 289.5
  Hydrophobic surface: 452.935  Hydrophilic surface: 103.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00082154
ASINEX-ZINC00144198