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IBS-ZINC02129830

 MMsINC code: MMs01792451
Type: Neutral
Formula: C21H19N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)N1CCCC1C(O)=O)c1ccccc1
InChI:   InChI=1/C21H19N3O4/c25-19-15-9-4-5-10-16(15)22-13-24(19)18(14-7-2-1-3-8-14)20(26)23-12-6-11-17(23)21(27)28/h1-5,7-10,13,17-18H,6,11-12H2,(H,27,28)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.36444  SlogP: 2.7146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156181  Sterimol/B1: 2.50564  Sterimol/B2: 3.45378  Sterimol/B3: 4.80378
  Sterimol/B4: 10.4954  Sterimol/L: 15.6067 
 
 Surface and Volume Properties
  Accessible surface: 607.095  Positive charged surface: 359.699  Negative charged surface: 247.396  Volume: 346.625
  Hydrophobic surface: 453.956  Hydrophilic surface: 153.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01792452
IBS-ZINC02129830