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PUBCHEM-ZINC00515685

 MMsINC code: MMs02698363
Type: Neutral
Formula: C20H16ClN3
SMILES:   Clc1ccccc1/C(=C/c1cc(n(c1C)-c1ncccc1)C)/C#N
InChI:   InChI=1/C20H16ClN3/c1-14-11-16(15(2)24(14)20-9-5-6-10-23-20)12-17(13-22)18-7-3-4-8-19(18)21/h3-12H,1-2H3/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.822 g/mol  logS: -4.5944  SlogP: 5.20672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587287  Sterimol/B1: 2.31734  Sterimol/B2: 4.10993  Sterimol/B3: 4.22346
  Sterimol/B4: 6.80243  Sterimol/L: 17.6347 
 
 Surface and Volume Properties
  Accessible surface: 579.818  Positive charged surface: 299.667  Negative charged surface: 280.151  Volume: 327.125
  Hydrophobic surface: 509.646  Hydrophilic surface: 70.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.