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PUBCHEM-ZINC05997936

 MMsINC code: MMs03481967
Type: Neutral
Formula: C13H19N5O5
SMILES:   O1C(COC)C(OC)C(OC)C1n1c2ncnc(NO)c2nc1
InChI:   InChI=1/C13H19N5O5/c1-20-4-7-9(21-2)10(22-3)13(23-7)18-6-16-8-11(17-19)14-5-15-12(8)18/h5-7,9-10,13,19H,4H2,1-3H3,(H,14,15,17)/t7-,9-,10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.325 g/mol  logS: -1.80161  SlogP: 0.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535065  Sterimol/B1: 2.2541  Sterimol/B2: 2.97146  Sterimol/B3: 3.45627
  Sterimol/B4: 8.27964  Sterimol/L: 16.1944 
 
 Surface and Volume Properties
  Accessible surface: 559.428  Positive charged surface: 473.692  Negative charged surface: 85.7352  Volume: 288.25
  Hydrophobic surface: 365.766  Hydrophilic surface: 193.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.