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PUBCHEM-ZINC05582325

 MMsINC code: MMs03313707
Type: Neutral
Formula: C13H17N5O4
SMILES:   O1C=CC(n2c3ncnc(N)c3nc2)C1C(O)C(OC)OC
InChI:   InChI=1/C13H17N5O4/c1-20-13(21-2)9(19)10-7(3-4-22-10)18-6-17-8-11(14)15-5-16-12(8)18/h3-7,9-10,13,19H,1-2H3,(H2,14,15,16)/t7-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.31 g/mol  logS: -1.80383  SlogP: -0.0626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10496  Sterimol/B1: 2.45531  Sterimol/B2: 3.47124  Sterimol/B3: 4.32016
  Sterimol/B4: 8.17477  Sterimol/L: 14.6579 
 
 Surface and Volume Properties
  Accessible surface: 523.495  Positive charged surface: 408.779  Negative charged surface: 114.716  Volume: 273
  Hydrophobic surface: 311.394  Hydrophilic surface: 212.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.