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ENAMINE-ZINC03357282

 MMsINC code: MMs01393574
Type: Neutral
Formula: C20H13ClFN3O2
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(=O)Nc1c2c(nccc2)ccc1
InChI:   InChI=1/C20H13ClFN3O2/c1-11-17(19(25-27-11)18-13(21)6-2-7-14(18)22)20(26)24-16-9-3-8-15-12(16)5-4-10-23-15/h2-10H,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.794 g/mol  logS: -6.3276  SlogP: 5.24302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215654  Sterimol/B1: 2.18057  Sterimol/B2: 3.30365  Sterimol/B3: 5.27841
  Sterimol/B4: 10.0833  Sterimol/L: 12.7943 
 
 Surface and Volume Properties
  Accessible surface: 582.057  Positive charged surface: 282.446  Negative charged surface: 294.659  Volume: 332.25
  Hydrophobic surface: 518.727  Hydrophilic surface: 63.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.