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ASINEX-ZINC00790677

 MMsINC code: MMs00164782
Type: Tautomer
Formula: C17H13ClN4
SMILES:   Clc1cc(N\C=C(/C#N)\c2[nH]c3c(n2)cccc3)ccc1C
InChI:   InChI=1/C17H13ClN4/c1-11-6-7-13(8-14(11)18)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)=73.5562 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: 0.00231202  Sterimol/B1: 2.10396  Sterimol/B2: 2.51233  Sterimol/B3: 3.67153
  Sterimol/B4: 7.48999  Sterimol/L: 17.5687 
 
 Surface and Volume Properties
  Accessible surface: 562.488  Positive charged surface: 266.358  Negative charged surface: 296.13  Volume: 289.625
  Hydrophobic surface: 450.456  Hydrophilic surface: 112.032
 
 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:


MMs00164781
ASINEX-ZINC00790677