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NCID-ZINC01723968

 MMsINC code: MMs02348057
Type: Neutral
Formula: C16H17BrN4O9
SMILES:   Brc1nc2c(n1C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C)NC(=O)NC2=O
InChI:   InChI=1/C16H17BrN4O9/c1-5(22)27-4-8-10(28-6(2)23)11(29-7(3)24)14(30-8)21-12-9(18-15(21)17)13(25)20-16(26)19-12/h8,10-11,14H,4H2,1-3H3,(H2,19,20,25,26)/t8-,10-,11+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.235 g/mol  logS: -4.01124  SlogP: 0.3403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172184  Sterimol/B1: 2.24031  Sterimol/B2: 4.69263  Sterimol/B3: 5.06241
  Sterimol/B4: 10.1322  Sterimol/L: 15.169 
 
 Surface and Volume Properties
  Accessible surface: 649.922  Positive charged surface: 340.401  Negative charged surface: 309.52  Volume: 364.5
  Hydrophobic surface: 369.315  Hydrophilic surface: 280.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.