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CHEMDIV-ZINC02459659

 MMsINC code: MMs00876911
Type: Neutral
Formula: C17H18BrN3
SMILES:   Brc1ccc(NCc2nc3c(n2CCC)cccc3)cc1
InChI:   InChI=1/C17H18BrN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)12-19-14-9-7-13(18)8-10-14/h3-10,19H,2,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.256 g/mol  logS: -4.71414  SlogP: 5.3537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875097  Sterimol/B1: 2.01855  Sterimol/B2: 3.535  Sterimol/B3: 3.75331
  Sterimol/B4: 8.62151  Sterimol/L: 17.3039 
 
 Surface and Volume Properties
  Accessible surface: 565.223  Positive charged surface: 293.95  Negative charged surface: 271.272  Volume: 303.75
  Hydrophobic surface: 500.684  Hydrophilic surface: 64.539
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00876912
CHEMDIV-ZINC02459659