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ASINEX-ZINC04451687

 MMsINC code: MMs00336546
Type: Tautomer
Formula: C16H21N3O4
SMILES:   O=C1/C(=C(\O)/C)/C(N(CCCNCCO)C1=O)c1cccnc1
InChI:   InChI=1/C16H21N3O4/c1-11(21)13-14(12-4-2-5-18-10-12)19(16(23)15(13)22)8-3-6-17-7-9-20/h2,4-5,10,14,17,20-21H,3,6-9H2,1H3/b13-11+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.361 g/mol  logS: -0.61009  SlogP: 0.4335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0818964  Sterimol/B1: 2.30818  Sterimol/B2: 4.41272  Sterimol/B3: 4.74605
  Sterimol/B4: 6.06461  Sterimol/L: 16.4105 
 
 Surface and Volume Properties
  Accessible surface: 558.356  Positive charged surface: 389.884  Negative charged surface: 168.472  Volume: 301.875
  Hydrophobic surface: 376.564  Hydrophilic surface: 181.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00336543
ASINEX-ZINC04451687