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ASINEX-ZINC00319460

 MMsINC code: MMs00117908
Type: Tautomer
Formula: C19H20ClN3
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CC=C2)c1NC1CCCCC1
InChI:   InChI=1/C19H20ClN3/c20-15-11-9-14(10-12-15)18-19(21-16-6-2-1-3-7-16)23-13-5-4-8-17(23)22-18/h4-5,8-13,16,21H,1-3,6-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.843 g/mol  logS: -5.32405  SlogP: 5.4456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720722  Sterimol/B1: 2.47892  Sterimol/B2: 2.64392  Sterimol/B3: 3.83414
  Sterimol/B4: 8.99818  Sterimol/L: 15.2464 
 
 Surface and Volume Properties
  Accessible surface: 557.912  Positive charged surface: 312.583  Negative charged surface: 245.329  Volume: 315
  Hydrophobic surface: 542.458  Hydrophilic surface: 15.454
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00117907
ASINEX-ZINC00319460