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PUBCHEM-ZINC05163052

 MMsINC code: MMs03218602
Type: Ionized
Formula: C8H13N6O+
SMILES:   OCC([NH3+])Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C8H12N6O/c9-5(2-15)1-14-4-13-6-7(10)11-3-12-8(6)14/h3-5,15H,1-2,9H2,(H2,10,11,12)/p+1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.233 g/mol  logS: -0.86252  SlogP: -1.7223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939029  Sterimol/B1: 2.57043  Sterimol/B2: 3.24743  Sterimol/B3: 3.45416
  Sterimol/B4: 6.56478  Sterimol/L: 13.1775 
 
 Surface and Volume Properties
  Accessible surface: 409.026  Positive charged surface: 344.436  Negative charged surface: 64.5895  Volume: 192.125
  Hydrophobic surface: 154.543  Hydrophilic surface: 254.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03218601
PUBCHEM-ZINC05163052