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PUBCHEM-ZINC05760950

 MMsINC code: MMs03374173
Type: Neutral
Formula: C13H19N5O4
SMILES:   O1C(CO)C(O)CC1n1c2nc(nc(OC(C)C)c2nc1)N
InChI:   InChI=1/C13H19N5O4/c1-6(2)21-12-10-11(16-13(14)17-12)18(5-15-10)9-3-7(20)8(4-19)22-9/h5-9,19-20H,3-4H2,1-2H3,(H2,14,16,17)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.326 g/mol  logS: -2.67353  SlogP: -0.0681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618242  Sterimol/B1: 2.2962  Sterimol/B2: 2.84437  Sterimol/B3: 4.04852
  Sterimol/B4: 7.05615  Sterimol/L: 16.1255 
 
 Surface and Volume Properties
  Accessible surface: 562.975  Positive charged surface: 430.424  Negative charged surface: 132.55  Volume: 277.625
  Hydrophobic surface: 276.23  Hydrophilic surface: 286.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.