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PUBCHEM-ZINC01588047

 MMsINC code: MMs02815479
Type: Ionized
Formula: C13H23N6O2+
SMILES:   OC(Cn1c2c(nc1)ncnc2N)C[NH+](C(C)C)CCO
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)/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.367 g/mol  logS: -1.52093  SlogP: -1.6786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173378  Sterimol/B1: 2.32301  Sterimol/B2: 3.74446  Sterimol/B3: 4.57583
  Sterimol/B4: 6.66156  Sterimol/L: 13.62 
 
 Surface and Volume Properties
  Accessible surface: 520.334  Positive charged surface: 411.298  Negative charged surface: 109.036  Volume: 288
  Hydrophobic surface: 273.852  Hydrophilic surface: 246.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02815478
PUBCHEM-ZINC01588047