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CHEMBRIDGE-ZINC04919327

 MMsINC code: MMs00811773
Type: Neutral
Formula: C11H14BrN3O3
SMILES:   Brc1cc([N+](=O)[O-])c(NCCCNC(=O)C)cc1
InChI:   InChI=1/C11H14BrN3O3/c1-8(16)13-5-2-6-14-10-4-3-9(12)7-11(10)15(17)18/h3-4,7,14H,2,5-6H2,1H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=51.9416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.155 g/mol  logS: -3.44366  SlogP: 2.2954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147004  Sterimol/B1: 2.4489  Sterimol/B2: 2.50187  Sterimol/B3: 4.60991
  Sterimol/B4: 4.69326  Sterimol/L: 17.5171 
 
 Surface and Volume Properties
  Accessible surface: 508.623  Positive charged surface: 245.667  Negative charged surface: 262.956  Volume: 249.125
  Hydrophobic surface: 367.505  Hydrophilic surface: 141.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.