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PUBCHEM-ZINC06497787

 MMsINC code: MMs03768602
Type: Neutral
Formula: C13H20BrN4O2+
SMILES:   Brc1[n+]2cccnc2[nH]c1CN(CCOC)CCOC
InChI:   InChI=1/C13H19BrN4O2/c1-19-8-6-17(7-9-20-2)10-11-12(14)18-5-3-4-15-13(18)16-11/h3-5H,6-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.233 g/mol  logS: -2.66154  SlogP: 1.2721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119077  Sterimol/B1: 2.06216  Sterimol/B2: 3.95175  Sterimol/B3: 4.14816
  Sterimol/B4: 7.2917  Sterimol/L: 14.5548 
 
 Surface and Volume Properties
  Accessible surface: 539.678  Positive charged surface: 432.147  Negative charged surface: 107.532  Volume: 291
  Hydrophobic surface: 466.615  Hydrophilic surface: 73.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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


MMs03768603
PUBCHEM-ZINC06497787