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NCID-ZINC04896244

 MMsINC code: MMs02413355
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1305 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: 0.196562  Sterimol/B1: 3.6874  Sterimol/B2: 3.80399  Sterimol/B3: 5.39834
  Sterimol/B4: 6.16465  Sterimol/L: 16.014 
 
 Surface and Volume Properties
  Accessible surface: 623.654  Positive charged surface: 320.512  Negative charged surface: 303.142  Volume: 360.25
  Hydrophobic surface: 359.991  Hydrophilic surface: 263.663
 
 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.