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PUBCHEM-ZINC01588047

 MMsINC code: MMs02815478
Type: Neutral
Formula: C13H22N6O2
SMILES:   OC(CN(C(C)C)CCO)Cn1c2c(nc1)ncnc2N
InChI:   InChI=1/C13H22N6O2/c1-9(2)18(3-4-20)5-10(21)6-19-8-17-13-11(19)12(14)15-7-16-13/h7-10,20-21H,3-6H2,1-2H3,(H2,14,15,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5899 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: 0.176069  Sterimol/B1: 2.17288  Sterimol/B2: 4.0647  Sterimol/B3: 4.75161
  Sterimol/B4: 6.50447  Sterimol/L: 13.9803 
 
 Surface and Volume Properties
  Accessible surface: 517.593  Positive charged surface: 396.352  Negative charged surface: 121.241  Volume: 280.875
  Hydrophobic surface: 261.274  Hydrophilic surface: 256.319
 
 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


MMs02815479
PUBCHEM-ZINC01588047