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MAYBRIDGE-ZINC01048778

 MMsINC code: MMs02157656
Type: Neutral
Formula: C19H13Cl2FN4O2
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NN(C)c1cccc(F)c1C#N
InChI:   InChI=1/C19H13Cl2FN4O2/c1-10-16(18(25-28-10)17-12(20)5-3-6-13(17)21)19(27)24-26(2)15-8-4-7-14(22)11(15)9-23/h3-8H,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.243 g/mol  logS: -6.59715  SlogP: 4.7488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160108  Sterimol/B1: 2.52304  Sterimol/B2: 4.65354  Sterimol/B3: 4.9762
  Sterimol/B4: 8.41093  Sterimol/L: 14.8912 
 
 Surface and Volume Properties
  Accessible surface: 612.532  Positive charged surface: 269.795  Negative charged surface: 342.737  Volume: 352.375
  Hydrophobic surface: 516.45  Hydrophilic surface: 96.082
 
 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.