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PUBCHEM-ZINC03676626

 MMsINC code: MMs03038909
Type: Neutral
Formula: C10H9BrIN3O
SMILES:   Ic1c([nH]nc1N)-c1ccc(OC)cc1Br
InChI:   InChI=1/C10H9BrIN3O/c1-16-5-2-3-6(7(11)4-5)9-8(12)10(13)15-14-9/h2-4H,1H3,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.01 g/mol  logS: -4.38053  SlogP: 3.0346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574002  Sterimol/B1: 3.35147  Sterimol/B2: 3.71077  Sterimol/B3: 4.17883
  Sterimol/B4: 4.57112  Sterimol/L: 14.3497 
 
 Surface and Volume Properties
  Accessible surface: 454.426  Positive charged surface: 231.286  Negative charged surface: 223.14  Volume: 238
  Hydrophobic surface: 320.319  Hydrophilic surface: 134.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.