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PUBCHEM-ZINC00413276

 MMsINC code: MMs02678758
Type: Neutral
Formula: C13H14BrN3O2
SMILES:   BrCC1N(c2[n+](C1)c([O-])c[nH]2)c1ccc(OC)cc1
InChI:   InChI=1/C13H14BrN3O2/c1-19-11-4-2-9(3-5-11)17-10(6-14)8-16-12(18)7-15-13(16)17/h2-5,7,10,18H,6,8H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.178 g/mol  logS: -3.71424  SlogP: 2.6362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111501  Sterimol/B1: 2.96611  Sterimol/B2: 4.44448  Sterimol/B3: 4.57387
  Sterimol/B4: 5.87854  Sterimol/L: 15.1778 
 
 Surface and Volume Properties
  Accessible surface: 483.912  Positive charged surface: 330.083  Negative charged surface: 153.828  Volume: 259.375
  Hydrophobic surface: 302.064  Hydrophilic surface: 181.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 3
  Chiral centers: 1
 
 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


MMs02678759
PUBCHEM-ZINC00413276