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PUBCHEM-ZINC05224050

 MMsINC code: MMs03225218
Type: Neutral
Formula: C13H20N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NCCOC
InChI:   InChI=1/C13H20N6O5/c1-23-3-2-15-13-18-7-10(14)16-5-17-11(7)19(13)12-9(22)8(21)6(4-20)24-12/h5-6,8-9,12,20-22H,2-4H2,1H3,(H,15,18)(H2,14,16,17)/t6-,8+,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.34 g/mol  logS: -1.50352  SlogP: -1.8262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108525  Sterimol/B1: 2.17373  Sterimol/B2: 3.7177  Sterimol/B3: 4.63734
  Sterimol/B4: 9.81973  Sterimol/L: 14.3291 
 
 Surface and Volume Properties
  Accessible surface: 582.849  Positive charged surface: 501.268  Negative charged surface: 81.581  Volume: 296.625
  Hydrophobic surface: 289.782  Hydrophilic surface: 293.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 1
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Ions/Tautomers related molecules: no related molecules available.