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NCID-ZINC05081326

 MMsINC code: MMs02437642
Type: Neutral
Formula: C13H16ClN5O4
SMILES:   Clc1nc(nc2n(cnc12)C1OC2C(OC(OC2)(C)C)C1O)N
InChI:   InChI=1/C13H16ClN5O4/c1-13(2)21-3-5-8(23-13)7(20)11(22-5)19-4-16-6-9(14)17-12(15)18-10(6)19/h4-5,7-8,11,20H,3H2,1-2H3,(H2,15,17,18)/t5-,7+,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.755 g/mol  logS: -3.84829  SlogP: 0.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830212  Sterimol/B1: 2.84244  Sterimol/B2: 3.3685  Sterimol/B3: 4.39148
  Sterimol/B4: 6.02975  Sterimol/L: 15.4578 
 
 Surface and Volume Properties
  Accessible surface: 534.697  Positive charged surface: 343.511  Negative charged surface: 191.186  Volume: 279.75
  Hydrophobic surface: 301.977  Hydrophilic surface: 232.72
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02437643
NCID-ZINC05081326