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ALFAAESAR-ZINC01532585

 MMsINC code: MMs00021272
Type: Neutral
Formula: C17H20N4O6
SMILES:   O=C1NC(=O)N=C2N(c3cc(C)c(cc3N=C12)C)CC(O)C(O)C(O)CO
InChI:   InChI=1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.369 g/mol  logS: -3.08259  SlogP: -1.08076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593103  Sterimol/B1: 2.62507  Sterimol/B2: 3.02928  Sterimol/B3: 3.7803
  Sterimol/B4: 9.79016  Sterimol/L: 15.3484 
 
 Surface and Volume Properties
  Accessible surface: 581.771  Positive charged surface: 364.813  Negative charged surface: 216.958  Volume: 327.125
  Hydrophobic surface: 284.545  Hydrophilic surface: 297.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.