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PUBCHEM-ZINC04877569

 MMsINC code: MMs03181045
Type: Neutral
Formula: C11H11BrN3O5-
SMILES:   Brc1c2c(n(c1)C1OC(CO)C(O)C1[O-])NC=NC2=O
InChI:   InChI=1/C11H11BrN3O5/c12-4-1-15(9-6(4)10(19)14-3-13-9)11-8(18)7(17)5(2-16)20-11/h1,3,5,7-8,11,16-17H,2H2,(H,13,14,19)/q-1/t5-,7+,8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=42.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.129 g/mol  logS: -1.46272  SlogP: -0.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742689  Sterimol/B1: 3.01344  Sterimol/B2: 3.50922  Sterimol/B3: 3.92571
  Sterimol/B4: 6.45852  Sterimol/L: 12.7512 
 
 Surface and Volume Properties
  Accessible surface: 469.493  Positive charged surface: 237.054  Negative charged surface: 232.44  Volume: 245.875
  Hydrophobic surface: 244.522  Hydrophilic surface: 224.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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.