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PUBCHEM-ZINC05163052

 MMsINC code: MMs03218601
Type: Neutral
Formula: C8H12N6O
SMILES:   OCC(N)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)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.225 g/mol  logS: -0.88691  SlogP: -1.0055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681213  Sterimol/B1: 2.56301  Sterimol/B2: 2.98785  Sterimol/B3: 3.17079
  Sterimol/B4: 6.42065  Sterimol/L: 13.13 
 
 Surface and Volume Properties
  Accessible surface: 401.813  Positive charged surface: 322.072  Negative charged surface: 79.7415  Volume: 189.75
  Hydrophobic surface: 151.672  Hydrophilic surface: 250.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03218602
PUBCHEM-ZINC05163052