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PUBCHEM-ZINC00370289

 MMsINC code: MMs02665323
Type: Neutral
Formula: C13H16BrN3O2
SMILES:   Brc1cc(C(=O)NN=C2CCN(CC2)C)c(O)cc1
InChI:   InChI=1/C13H16BrN3O2/c1-17-6-4-10(5-7-17)15-16-13(19)11-8-9(14)2-3-12(11)18/h2-3,8,18H,4-7H2,1H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.194 g/mol  logS: -2.60806  SlogP: 1.9661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375133  Sterimol/B1: 2.55324  Sterimol/B2: 4.02603  Sterimol/B3: 4.81643
  Sterimol/B4: 5.17219  Sterimol/L: 15.4749 
 
 Surface and Volume Properties
  Accessible surface: 529.269  Positive charged surface: 319.571  Negative charged surface: 209.698  Volume: 269.875
  Hydrophobic surface: 426.454  Hydrophilic surface: 102.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02665324
PUBCHEM-ZINC00370289