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IBS-ZINC05343973

 MMsINC code: MMs01940894
Type: Neutral
Formula: C18H15ClN4O3
SMILES:   Clc1cc(-c2n[nH]c(c2)C(=O)Nc2ccc(NC(=O)C)cc2)c(O)cc1
InChI:   InChI=1/C18H15ClN4O3/c1-10(24)20-12-3-5-13(6-4-12)21-18(26)16-9-15(22-23-16)14-8-11(19)2-7-17(14)25/h2-9,25H,1H3,(H,20,24)(H,21,26)(H,22,23)

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Potential Energy
Epot(MMFF94)=88.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.796 g/mol  logS: -4.9208  SlogP: 3.6464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108802  Sterimol/B1: 2.76768  Sterimol/B2: 3.10159  Sterimol/B3: 4.63095
  Sterimol/B4: 5.24647  Sterimol/L: 20.6249 
 
 Surface and Volume Properties
  Accessible surface: 616.558  Positive charged surface: 321.126  Negative charged surface: 295.432  Volume: 324.125
  Hydrophobic surface: 427.286  Hydrophilic surface: 189.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.