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IBS-ZINC00506996

MMsINC code: MMs01742673

Type: Tautomer
Formula: C16H19N3O2
SMILES:   O(CC(=O)N\N=C/c1[nH]ccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H19N3O2/c1-12(2)13-5-7-15(8-6-13)21-11-16(20)19-18-10-14-4-3-9-17-14/h3-10,12,17H,11H2,1-2H3,(H,19,20)/b18-10-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.71547  SlogP: 2.6672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277216  Sterimol/B1: 2.48344  Sterimol/B2: 3.06815  Sterimol/B3: 4.6398
  Sterimol/B4: 6.27467  Sterimol/L: 17.4039 
 
 Surface and Volume Properties
  Accessible surface: 565.709  Positive charged surface: 344.597  Negative charged surface: 221.112  Volume: 287.375
  Hydrophobic surface: 389.117  Hydrophilic surface: 176.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs01742672
IBS-ZINC00506996