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ENAMINE-ZINC03239341

 MMsINC code: MMs01323799
Type: Neutral
Formula: C11H11Br2N3
SMILES:   Brc1c(nn(C)c1Nc1ccc(Br)cc1)C
InChI:   InChI=1/C11H11Br2N3/c1-7-10(13)11(16(2)15-7)14-9-5-3-8(12)4-6-9/h3-6,14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.038 g/mol  logS: -4.14068  SlogP: 4.35632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165325  Sterimol/B1: 3.35657  Sterimol/B2: 4.2524  Sterimol/B3: 4.32511
  Sterimol/B4: 5.37151  Sterimol/L: 14.0237 
 
 Surface and Volume Properties
  Accessible surface: 481.415  Positive charged surface: 213.718  Negative charged surface: 267.697  Volume: 249.5
  Hydrophobic surface: 449.282  Hydrophilic surface: 32.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.