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CHEMBLOCK-ZINC00070592

 MMsINC code: MMs00493751
Type: Neutral
Formula: C18H12ClN3O
SMILES:   Clc1ccc(cc1)\C=N\c1n2c(nc1-c1occc1)C=CC=C2
InChI:   InChI=1/C18H12ClN3O/c19-14-8-6-13(7-9-14)12-20-18-17(15-4-3-11-23-15)21-16-5-1-2-10-22(16)18/h1-12H/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.767 g/mol  logS: -5.54864  SlogP: 5.0446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894119  Sterimol/B1: 3.23294  Sterimol/B2: 3.7015  Sterimol/B3: 3.85921
  Sterimol/B4: 9.48062  Sterimol/L: 15.7669 
 
 Surface and Volume Properties
  Accessible surface: 571.021  Positive charged surface: 260.931  Negative charged surface: 310.09  Volume: 296
  Hydrophobic surface: 538.146  Hydrophilic surface: 32.875
 
 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


MMs00493752
CHEMBLOCK-ZINC00070592