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PUBCHEM-ZINC00000969

MMsINC code: MMs02625301

Type: Neutral
Formula: C12H9ClFN5
SMILES:   Clc1cccc(F)c1Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.69 g/mol  logS: -4.19526  SlogP: 2.5157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134369  Sterimol/B1: 2.17798  Sterimol/B2: 3.88649  Sterimol/B3: 5.00351
  Sterimol/B4: 5.18645  Sterimol/L: 12.6788 
 
 Surface and Volume Properties
  Accessible surface: 439.135  Positive charged surface: 274.458  Negative charged surface: 164.677  Volume: 231.125
  Hydrophobic surface: 285.344  Hydrophilic surface: 153.791
 
 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.