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APOLLO-ZINC00152971

 MMsINC code: MMs00043894
Type: Neutral
Formula: C8H11BrN2
SMILES:   Brc1cc(N)c(N)c(C)c1C
InChI:   InChI=1/C8H11BrN2/c1-4-5(2)8(11)7(10)3-6(4)9/h3H,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.094 g/mol  logS: -2.23797  SlogP: 2.23034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032477  Sterimol/B1: 2.51208  Sterimol/B2: 2.51562  Sterimol/B3: 4.70768
  Sterimol/B4: 5.02378  Sterimol/L: 9.59229 
 
 Surface and Volume Properties
  Accessible surface: 356.885  Positive charged surface: 190.942  Negative charged surface: 165.944  Volume: 172.125
  Hydrophobic surface: 258.861  Hydrophilic surface: 98.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.