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PUBCHEM-ZINC03778812

 MMsINC code: MMs03075799
Type: Ionized
Formula: C8H14BrN4O2+
SMILES:   BrCC[NH2+]CCCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C8H13BrN4O2/c9-2-4-10-3-1-6-12-7-5-11-8(12)13(14)15/h5,7,10H,1-4,6H2/p+1

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Potential Energy
Epot(MMFF94)=38.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.13 g/mol  logS: -2.31293  SlogP: 0.4061  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739039  Sterimol/B1: 2.1044  Sterimol/B2: 3.32296  Sterimol/B3: 3.99901
  Sterimol/B4: 5.46082  Sterimol/L: 15.4174 
 
 Surface and Volume Properties
  Accessible surface: 463.69  Positive charged surface: 264.764  Negative charged surface: 198.926  Volume: 221.75
  Hydrophobic surface: 220.574  Hydrophilic surface: 243.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03075798
PUBCHEM-ZINC03778812