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PUBCHEM-ZINC03676618

MMsINC code: MMs03038905

Type: Neutral
Formula: C11H11ClIN3O2
SMILES:   Ic1c([nH]nc1N)-c1cc(Cl)c(OC)cc1OC
InChI:   InChI=1/C11H11ClIN3O2/c1-17-7-4-8(18-2)6(12)3-5(7)10-9(13)11(14)16-15-10/h3-4H,1-2H3,(H3,14,15,16)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.585 g/mol  logS: -4.07481  SlogP: 2.9341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073094  Sterimol/B1: 2.40222  Sterimol/B2: 2.85524  Sterimol/B3: 5.14615
  Sterimol/B4: 8.44925  Sterimol/L: 14.3421 
 
 Surface and Volume Properties
  Accessible surface: 494.809  Positive charged surface: 287.781  Negative charged surface: 207.027  Volume: 254.875
  Hydrophobic surface: 355.901  Hydrophilic surface: 138.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.