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ASINEX-ZINC04385908

 MMsINC code: MMs00330572
Type: Tautomer
Formula: C18H23N3O4
SMILES:   OC1(CC2=NNC(=O)C2C(C1C(OC)=O)c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C18H23N3O4/c1-18(24)9-12-14(16(22)20-19-12)13(15(18)17(23)25-4)10-5-7-11(8-6-10)21(2)3/h5-8,13-15,24H,9H2,1-4H3,(H,20,22)/t13-,14+,15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -2.15789  SlogP: 0.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137224  Sterimol/B1: 2.6149  Sterimol/B2: 4.79244  Sterimol/B3: 6.06526
  Sterimol/B4: 6.44277  Sterimol/L: 14.0826 
 
 Surface and Volume Properties
  Accessible surface: 566.147  Positive charged surface: 433.684  Negative charged surface: 132.463  Volume: 324.875
  Hydrophobic surface: 402.159  Hydrophilic surface: 163.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00330571
ASINEX-ZINC04385908