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PUBCHEM-ZINC05549706

 MMsINC code: MMs03304244
Type: Neutral
Formula: C11H18N6O2
SMILES:   OC(CN(CCO)C)Cn1c2c(nc1)ncnc2N
InChI:   InChI=1/C11H18N6O2/c1-16(2-3-18)4-8(19)5-17-7-15-11-9(17)10(12)13-6-14-11/h6-8,18-19H,2-5H2,1H3,(H2,12,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.305 g/mol  logS: -0.8909  SlogP: -1.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131687  Sterimol/B1: 2.99432  Sterimol/B2: 3.64569  Sterimol/B3: 4.53249
  Sterimol/B4: 5.19696  Sterimol/L: 13.1608 
 
 Surface and Volume Properties
  Accessible surface: 483.938  Positive charged surface: 390.413  Negative charged surface: 93.525  Volume: 249.625
  Hydrophobic surface: 251.135  Hydrophilic surface: 232.803
 
 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


MMs03304245
PUBCHEM-ZINC05549706