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ASINEX-ZINC04205164

 MMsINC code: MMs00317634
Type: Neutral
Formula: C13H13ClN2
SMILES:   Clc1ccc(cc1)CNc1nc(ccc1)C
InChI:   InChI=1/C13H13ClN2/c1-10-3-2-4-13(16-10)15-9-11-5-7-12(14)8-6-11/h2-8H,9H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.714 g/mol  logS: -3.05004  SlogP: 3.92192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743253  Sterimol/B1: 2.32835  Sterimol/B2: 3.61873  Sterimol/B3: 3.61886
  Sterimol/B4: 6.02907  Sterimol/L: 15.4759 
 
 Surface and Volume Properties
  Accessible surface: 469.331  Positive charged surface: 248.03  Negative charged surface: 221.3  Volume: 228
  Hydrophobic surface: 426.459  Hydrophilic surface: 42.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs00317635
ASINEX-ZINC04205164