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ASINEX-ZINC00923974

 MMsINC code: MMs00222590
Type: Neutral
Formula: C12H7ClFN5O
SMILES:   Clc1cc(NC(=O)c2nc3n(n2)C=CC=N3)ccc1F
InChI:   InChI=1/C12H7ClFN5O/c13-8-6-7(2-3-9(8)14)16-11(20)10-17-12-15-4-1-5-19(12)18-10/h1-6H,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.673 g/mol  logS: -3.88846  SlogP: 2.5095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109534  Sterimol/B1: 2.42938  Sterimol/B2: 2.87665  Sterimol/B3: 4.05097
  Sterimol/B4: 4.49285  Sterimol/L: 16.2238 
 
 Surface and Volume Properties
  Accessible surface: 482.264  Positive charged surface: 224.413  Negative charged surface: 257.851  Volume: 234.25
  Hydrophobic surface: 326.171  Hydrophilic surface: 156.093
 
 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.