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PUBCHEM-ZINC05498916

 MMsINC code: MMs03287624
Type: Neutral
Formula: C13H22N6O2
SMILES:   OC(CN(C(C)C)CCO)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C13H22N6O2/c1-9(2)18(3-4-20)5-10(21)6-19-8-17-11-12(14)15-7-16-13(11)19/h7-10,20-21H,3-6H2,1-2H3,(H2,14,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.359 g/mol  logS: -1.54532  SlogP: -0.2615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127582  Sterimol/B1: 2.05491  Sterimol/B2: 3.46505  Sterimol/B3: 4.92154
  Sterimol/B4: 6.74819  Sterimol/L: 15.3067 
 
 Surface and Volume Properties
  Accessible surface: 537.399  Positive charged surface: 430.484  Negative charged surface: 106.915  Volume: 283.375
  Hydrophobic surface: 278.216  Hydrophilic surface: 259.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03287625
PUBCHEM-ZINC05498916