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PUBCHEM-ZINC06018811

 MMsINC code: MMs03494387
Type: Neutral
Formula: C17H16ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC(=O)N)c2cc1
InChI:   InChI=1/C17H16ClN3O2/c1-23-11-3-5-14-13(9-11)17(20-7-6-16(19)22)12-4-2-10(18)8-15(12)21-14/h2-5,8-9H,6-7H2,1H3,(H2,19,22)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -4.56171  SlogP: 3.3373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552972  Sterimol/B1: 2.86304  Sterimol/B2: 3.76559  Sterimol/B3: 4.50074
  Sterimol/B4: 9.67644  Sterimol/L: 12.7112 
 
 Surface and Volume Properties
  Accessible surface: 563.305  Positive charged surface: 331.778  Negative charged surface: 222.003  Volume: 298
  Hydrophobic surface: 399.087  Hydrophilic surface: 164.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.