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IBS-ZINC02242352

MMsINC code: MMs01813809

Type: Neutral
Formula: C16H20N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)CCCCCC(=O)NC(C(O)=O)C
InChI:   InChI=1/C16H20N4O4/c1-11(16(23)24)17-14(21)9-3-2-6-10-20-15(22)12-7-4-5-8-13(12)18-19-20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,21)(H,23,24)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.36 g/mol  logS: -2.73757  SlogP: 2.2908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453938  Sterimol/B1: 2.17966  Sterimol/B2: 3.60933  Sterimol/B3: 4.26818
  Sterimol/B4: 5.29467  Sterimol/L: 20.8816 
 
 Surface and Volume Properties
  Accessible surface: 612.231  Positive charged surface: 378.326  Negative charged surface: 233.905  Volume: 309.375
  Hydrophobic surface: 427.859  Hydrophilic surface: 184.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01813810
IBS-ZINC02242352