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NCID-ZINC04534351

 MMsINC code: MMs02390222
Type: Neutral
Formula: C16H18BrN5O8
SMILES:   Brc1nc2c(n1C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C)N=C(NC2=O)N
InChI:   InChI=1/C16H18BrN5O8/c1-5(23)27-4-8-10(28-6(2)24)11(29-7(3)25)14(30-8)22-12-9(19-15(22)17)13(26)21-16(18)20-12/h8,10-11,14H,4H2,1-3H3,(H3,18,20,21,26)/t8-,10+,11+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.251 g/mol  logS: -4.212  SlogP: -0.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125959  Sterimol/B1: 2.02187  Sterimol/B2: 3.84495  Sterimol/B3: 4.78215
  Sterimol/B4: 9.58978  Sterimol/L: 15.4431 
 
 Surface and Volume Properties
  Accessible surface: 644.754  Positive charged surface: 370.676  Negative charged surface: 274.077  Volume: 366.75
  Hydrophobic surface: 360.543  Hydrophilic surface: 284.211
 
 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.