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IBS-ZINC02138493

 MMsINC code: MMs01794344
Type: Ionized
Formula: C21H20N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NC(C(=O)[O-])c1ccccc1
InChI:   InChI=1/C21H21N3O4/c1-13(2)18(24-12-22-16-11-7-6-10-15(16)20(24)26)19(25)23-17(21(27)28)14-8-4-3-5-9-14/h3-13,17-18H,1-2H3,(H,23,25)(H,27,28)/p-1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.408 g/mol  logS: -4.90925  SlogP: 1.5297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149022  Sterimol/B1: 2.44274  Sterimol/B2: 3.36075  Sterimol/B3: 4.32727
  Sterimol/B4: 10.6225  Sterimol/L: 13.2477 
 
 Surface and Volume Properties
  Accessible surface: 632.681  Positive charged surface: 337.797  Negative charged surface: 294.884  Volume: 361
  Hydrophobic surface: 461.375  Hydrophilic surface: 171.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01794343
IBS-ZINC02138493