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ASINEX-ZINC05003878

 MMsINC code: MMs00433368
Type: Tautomer
Formula: C16H9Cl2N3
SMILES:   Clc1cc(Cl)ccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H9Cl2N3/c17-12-6-5-10(13(18)8-12)7-11(9-19)16-20-14-3-1-2-4-15(14)21-16/h1-8H,(H,20,21)/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.175 g/mol  logS: -5.73922  SlogP: 4.93388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760886  Sterimol/B1: 3.61679  Sterimol/B2: 3.74308  Sterimol/B3: 5.06349
  Sterimol/B4: 7.80038  Sterimol/L: 12.8903 
 
 Surface and Volume Properties
  Accessible surface: 505.413  Positive charged surface: 204.527  Negative charged surface: 300.886  Volume: 274
  Hydrophobic surface: 407.645  Hydrophilic surface: 97.768
 
 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:


MMs00433367
ASINEX-ZINC05003878