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CHEMBRIDGE-ZINC03876317

 MMsINC code: MMs00755245
Type: Neutral
Formula: C10H11BrN4O5
SMILES:   Brc1nc2c(ncnc2O)n1C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H11BrN4O5/c11-10-14-4-7(12-2-13-8(4)19)15(10)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,12,13,19)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.125 g/mol  logS: -2.57198  SlogP: -0.9986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127865  Sterimol/B1: 2.50274  Sterimol/B2: 3.32243  Sterimol/B3: 3.47484
  Sterimol/B4: 8.39365  Sterimol/L: 11.9008 
 
 Surface and Volume Properties
  Accessible surface: 458.338  Positive charged surface: 284.443  Negative charged surface: 173.895  Volume: 243.5
  Hydrophobic surface: 190.761  Hydrophilic surface: 267.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  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.