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PUBCHEM-ZINC05549548

 MMsINC code: MMs03304182
Type: Ionized
Formula: C12H19N6O2+
SMILES:   O1C(CO)C([NH+](C)C)CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H18N6O2/c1-17(2)7-3-9(20-8(7)4-19)18-6-16-10-11(13)14-5-15-12(10)18/h5-9,19H,3-4H2,1-2H3,(H2,13,14,15)/p+1/t7-,8+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.324 g/mol  logS: -1.44303  SlogP: -1.7031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161562  Sterimol/B1: 2.11083  Sterimol/B2: 3.65678  Sterimol/B3: 4.06893
  Sterimol/B4: 7.7385  Sterimol/L: 13.2208 
 
 Surface and Volume Properties
  Accessible surface: 491.98  Positive charged surface: 413.412  Negative charged surface: 78.5679  Volume: 261.375
  Hydrophobic surface: 236.233  Hydrophilic surface: 255.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03304181
PUBCHEM-ZINC05549548