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IBS-ZINC02330660

 MMsINC code: MMs01834339
Type: Neutral
Formula: C17H12ClF2N3O3
SMILES:   Clc1cc(-c2[nH]nc(c2)C(=O)Nc2ccc(OC(F)F)cc2)c(O)cc1
InChI:   InChI=1/C17H12ClF2N3O3/c18-9-1-6-15(24)12(7-9)13-8-14(23-22-13)16(25)21-10-2-4-11(5-3-10)26-17(19)20/h1-8,17,24H,(H,21,25)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.75 g/mol  logS: -4.8456  SlogP: 4.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010304  Sterimol/B1: 2.35657  Sterimol/B2: 3.43486  Sterimol/B3: 4.16929
  Sterimol/B4: 5.23325  Sterimol/L: 19.9678 
 
 Surface and Volume Properties
  Accessible surface: 593.666  Positive charged surface: 277.098  Negative charged surface: 316.568  Volume: 308.25
  Hydrophobic surface: 369.009  Hydrophilic surface: 224.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.