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IBS-ZINC00024946

 MMsINC code: MMs01728317
Type: Neutral
Formula: C13H16N4O2
SMILES:   O(C)c1cc(ccc1OC)Cc1cnc(nc1N)N
InChI:   InChI=1/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -2.54619  SlogP: 1.24897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145225  Sterimol/B1: 2.22113  Sterimol/B2: 2.7038  Sterimol/B3: 5.09457
  Sterimol/B4: 7.2359  Sterimol/L: 14.0747 
 
 Surface and Volume Properties
  Accessible surface: 483.849  Positive charged surface: 385.885  Negative charged surface: 97.9638  Volume: 248.875
  Hydrophobic surface: 309.849  Hydrophilic surface: 174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.