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PUBCHEM-ZINC05500644

 MMsINC code: MMs03288297
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1cc2[nH]c(nc2cc1)/C(/NC(=O)C)=C/c1cc(OC)ccc1
InChI:   InChI=1/C18H16ClN3O2/c1-11(23)20-17(9-12-4-3-5-14(8-12)24-2)18-21-15-7-6-13(19)10-16(15)22-18/h3-10H,1-2H3,(H,20,23)(H,21,22)/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -4.91383  SlogP: 3.8591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130288  Sterimol/B1: 3.05387  Sterimol/B2: 4.59145  Sterimol/B3: 5.07932
  Sterimol/B4: 7.65303  Sterimol/L: 13.8683 
 
 Surface and Volume Properties
  Accessible surface: 574.953  Positive charged surface: 333.657  Negative charged surface: 241.296  Volume: 313
  Hydrophobic surface: 499.999  Hydrophilic surface: 74.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.