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IBS-ZINC05451724

 MMsINC code: MMs01948472
Type: Neutral
Formula: C18H13ClFN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c2NC(=O)CC(c12)c1ccccc1F
InChI:   InChI=1/C18H13ClFN3O/c19-11-7-5-10(6-8-11)17-16-13(12-3-1-2-4-14(12)20)9-15(24)21-18(16)23-22-17/h1-8,13H,9H2,(H2,21,22,23,24)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.773 g/mol  logS: -5.46697  SlogP: 4.3433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196168  Sterimol/B1: 2.51504  Sterimol/B2: 3.0764  Sterimol/B3: 5.67279
  Sterimol/B4: 6.13592  Sterimol/L: 13.9171 
 
 Surface and Volume Properties
  Accessible surface: 491.753  Positive charged surface: 249.45  Negative charged surface: 242.303  Volume: 294.375
  Hydrophobic surface: 356.268  Hydrophilic surface: 135.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.