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CHEMSTAR-ZINC00145162

 MMsINC code: MMs01073237
Type: Tautomer
Formula: C14H13ClN2
SMILES:   Clc1ccc(cc1)C(NCc1ccccc1)=N
InChI:   InChI=1/C14H13ClN2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.725 g/mol  logS: -4.23396  SlogP: 3.72157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707018  Sterimol/B1: 3.44676  Sterimol/B2: 3.61716  Sterimol/B3: 3.61865
  Sterimol/B4: 5.35169  Sterimol/L: 15.2284 
 
 Surface and Volume Properties
  Accessible surface: 481.993  Positive charged surface: 233.976  Negative charged surface: 248.017  Volume: 240.875
  Hydrophobic surface: 425.17  Hydrophilic surface: 56.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01073236
CHEMSTAR-ZINC00145162