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MAYBRIDGE-ZINC04300531

 MMsINC code: MMs02163923
Type: Neutral
Formula: C13H11ClFN5
SMILES:   Clc1cc(-n2ncc(C#N)c2\N=C\N(C)C)ccc1F
InChI:   InChI=1/C13H11ClFN5/c1-19(2)8-17-13-9(6-16)7-18-20(13)10-3-4-12(15)11(14)5-10/h3-5,7-8H,1-2H3/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.717 g/mol  logS: -3.3174  SlogP: 2.75788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115127  Sterimol/B1: 2.01372  Sterimol/B2: 4.5732  Sterimol/B3: 4.58337
  Sterimol/B4: 7.33576  Sterimol/L: 11.9548 
 
 Surface and Volume Properties
  Accessible surface: 495.467  Positive charged surface: 289.628  Negative charged surface: 205.839  Volume: 257.875
  Hydrophobic surface: 402.369  Hydrophilic surface: 93.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.