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PUBCHEM-ZINC02906973

 MMsINC code: MMs02957380
Type: Neutral
Formula: C14H10BrIN2O2
SMILES:   Ic1cc(C(=O)N\N=C\c2cc(Br)ccc2)c(O)cc1
InChI:   InChI=1/C14H10BrIN2O2/c15-10-3-1-2-9(6-10)8-17-18-14(20)12-7-11(16)4-5-13(12)19/h1-8,19H,(H,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.054 g/mol  logS: -5.25811  SlogP: 3.5232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00119775  Sterimol/B1: 2.33556  Sterimol/B2: 2.38044  Sterimol/B3: 4.85223
  Sterimol/B4: 6.30578  Sterimol/L: 16.4661 
 
 Surface and Volume Properties
  Accessible surface: 562.673  Positive charged surface: 213.991  Negative charged surface: 348.682  Volume: 290.875
  Hydrophobic surface: 452.306  Hydrophilic surface: 110.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.