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PUBCHEM-ZINC03778812

 MMsINC code: MMs03075798
Type: Neutral
Formula: C8H13BrN4O2
SMILES:   BrCCNCCCn1ccnc1[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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.122 g/mol  logS: -2.33732  SlogP: 1.4323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0698805  Sterimol/B1: 2.23803  Sterimol/B2: 2.95954  Sterimol/B3: 3.79589
  Sterimol/B4: 5.86419  Sterimol/L: 15.3106 
 
 Surface and Volume Properties
  Accessible surface: 464.992  Positive charged surface: 256.463  Negative charged surface: 208.528  Volume: 217.25
  Hydrophobic surface: 231.695  Hydrophilic surface: 233.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03075799
PUBCHEM-ZINC03778812