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NCID-ZINC04430499

 MMsINC code: MMs02388252
Type: Neutral
Formula: C17H26N6O10
SMILES:   O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1n1c2nc(nc(N)c2nc1)N
InChI:   InChI=1/C17H26N6O10/c18-13-6-14(22-17(19)21-13)23(3-20-6)15-10(29)9(28)12(5(2-25)31-15)33-16-11(30)8(27)7(26)4(1-24)32-16/h3-5,7-12,15-16,24-30H,1-2H2,(H4,18,19,21,22)/t4-,5-,7+,8+,9-,10+,11+,12+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.427 g/mol  logS: -0.78999  SlogP: -5.1172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130276  Sterimol/B1: 2.65554  Sterimol/B2: 3.7116  Sterimol/B3: 4.66137
  Sterimol/B4: 6.9971  Sterimol/L: 16.648 
 
 Surface and Volume Properties
  Accessible surface: 657.805  Positive charged surface: 526.027  Negative charged surface: 131.778  Volume: 388
  Hydrophobic surface: 210.926  Hydrophilic surface: 446.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 13  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.