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PUBCHEM-ZINC05141098

 MMsINC code: MMs03212763
Type: Neutral
Formula: C13H19N5O4
SMILES:   O1C(COC)C(OC)C(OC)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C13H19N5O4/c1-19-4-7-9(20-2)10(21-3)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13H,4H2,1-3H3,(H2,14,15,16)/t7-,9-,10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.326 g/mol  logS: -1.99822  SlogP: 0.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178711  Sterimol/B1: 2.43822  Sterimol/B2: 3.39745  Sterimol/B3: 6.54612
  Sterimol/B4: 6.70464  Sterimol/L: 14.4814 
 
 Surface and Volume Properties
  Accessible surface: 528.765  Positive charged surface: 463.069  Negative charged surface: 65.696  Volume: 281.5
  Hydrophobic surface: 356.432  Hydrophilic surface: 172.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.