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PUBCHEM-ZINC05549707

 MMsINC code: MMs03304247
Type: Ionized
Formula: C11H19N6O2+
SMILES:   OC(Cn1c2ncnc(N)c2nc1)C[NH+](CCO)C
InChI:   InChI=1/C11H18N6O2/c1-16(2-3-18)4-8(19)5-17-7-15-9-10(12)13-6-14-11(9)17/h6-8,18-19H,2-5H2,1H3,(H2,12,13,14)/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.313 g/mol  logS: -0.86651  SlogP: -2.4572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816854  Sterimol/B1: 2.48625  Sterimol/B2: 3.78773  Sterimol/B3: 4.4813
  Sterimol/B4: 5.2815  Sterimol/L: 14.4757 
 
 Surface and Volume Properties
  Accessible surface: 496.704  Positive charged surface: 429.873  Negative charged surface: 66.8306  Volume: 253.25
  Hydrophobic surface: 257.657  Hydrophilic surface: 239.047
 
 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:


MMs03304246
PUBCHEM-ZINC05549707