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CHEMBLOCK-ZINC01427030

 MMsINC code: MMs00521550
Type: Neutral
Formula: C17H13ClFN3O
SMILES:   Clc1cc(ccc1)C(=O)Nc1n(nc(c1)C)-c1cc(F)ccc1
InChI:   InChI=1/C17H13ClFN3O/c1-11-8-16(20-17(23)12-4-2-5-13(18)9-12)22(21-11)15-7-3-6-14(19)10-15/h2-10H,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.762 g/mol  logS: -5.1627  SlogP: 4.22552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250301  Sterimol/B1: 2.24282  Sterimol/B2: 2.6921  Sterimol/B3: 2.84768
  Sterimol/B4: 10.154  Sterimol/L: 13.6378 
 
 Surface and Volume Properties
  Accessible surface: 547.359  Positive charged surface: 240.026  Negative charged surface: 307.333  Volume: 291
  Hydrophobic surface: 505.405  Hydrophilic surface: 41.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.