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PUBCHEM-ZINC01585148

 MMsINC code: MMs02815379
Type: Neutral
Formula: C7H10BrN3O4
SMILES:   Brc1n(CC(O)CO)c(nc1[N+](=O)[O-])C
InChI:   InChI=1/C7H10BrN3O4/c1-4-9-7(11(14)15)6(8)10(4)2-5(13)3-12/h5,12-13H,2-3H2,1H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=62.9655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.078 g/mol  logS: -1.97346  SlogP: 0.48182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082402  Sterimol/B1: 2.23829  Sterimol/B2: 2.8346  Sterimol/B3: 3.08975
  Sterimol/B4: 7.50747  Sterimol/L: 12.9625 
 
 Surface and Volume Properties
  Accessible surface: 410.333  Positive charged surface: 196.386  Negative charged surface: 213.948  Volume: 199.5
  Hydrophobic surface: 224.378  Hydrophilic surface: 185.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.