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NCID-ZINC01696537

 MMsINC code: MMs02327271
Type: Neutral
Formula: C13H14BrN3O
SMILES:   Brc1cc(CN(CCC#N)CCC#N)c(O)cc1
InChI:   InChI=1/C13H14BrN3O/c14-12-3-4-13(18)11(9-12)10-17(7-1-5-15)8-2-6-16/h3-4,9,18H,1-2,7-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.179 g/mol  logS: -2.50335  SlogP: 3.05047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101077  Sterimol/B1: 2.51929  Sterimol/B2: 3.68156  Sterimol/B3: 4.98566
  Sterimol/B4: 6.49947  Sterimol/L: 13.8738 
 
 Surface and Volume Properties
  Accessible surface: 495.027  Positive charged surface: 247.255  Negative charged surface: 247.772  Volume: 262.75
  Hydrophobic surface: 315.469  Hydrophilic surface: 179.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02327272
NCID-ZINC01696537