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IBS-ZINC05483568

 MMsINC code: MMs01952522
Type: Neutral
Formula: C18H16ClF3N4O
SMILES:   ClC=1C=C(c2n(C=1)c(nn2)CCNC(=O)CCc1ccccc1)C(F)(F)F
InChI:   InChI=1/C18H16ClF3N4O/c19-13-10-14(18(20,21)22)17-25-24-15(26(17)11-13)8-9-23-16(27)7-6-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.8 g/mol  logS: -4.28412  SlogP: 4.09484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027088  Sterimol/B1: 3.01187  Sterimol/B2: 3.72156  Sterimol/B3: 4.37118
  Sterimol/B4: 5.45118  Sterimol/L: 20.4955 
 
 Surface and Volume Properties
  Accessible surface: 642.233  Positive charged surface: 286.385  Negative charged surface: 355.847  Volume: 334
  Hydrophobic surface: 452.661  Hydrophilic surface: 189.572
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.