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ASINEX-ZINC00815200

 MMsINC code: MMs00178238
Type: Neutral
Formula: C14H9Cl2F2N5O
SMILES:   Clc1c(NC(=O)c2nc3n(n2)C(=CC(=N3)C)C(F)F)cccc1Cl
InChI:   InChI=1/C14H9Cl2F2N5O/c1-6-5-9(11(17)18)23-14(19-6)21-12(22-23)13(24)20-8-4-2-3-7(15)10(8)16/h2-5,11H,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.162 g/mol  logS: -5.46084  SlogP: 4.4691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156036  Sterimol/B1: 2.35987  Sterimol/B2: 2.68898  Sterimol/B3: 3.41503
  Sterimol/B4: 6.95383  Sterimol/L: 16.6362 
 
 Surface and Volume Properties
  Accessible surface: 559.461  Positive charged surface: 229.81  Negative charged surface: 329.651  Volume: 286.125
  Hydrophobic surface: 370.715  Hydrophilic surface: 188.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.