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IBS-ZINC02133624

 MMsINC code: MMs01793505
Type: Neutral
Formula: C20H19N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NC(Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C20H19N3O4/c1-13(23-12-21-16-10-6-5-9-15(16)19(23)25)18(24)22-17(20(26)27)11-14-7-3-2-4-8-14/h2-10,12-13,17H,11H2,1H3,(H,22,24)(H,26,27)/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.30673  SlogP: 2.00277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115756  Sterimol/B1: 2.25637  Sterimol/B2: 4.12556  Sterimol/B3: 6.01815
  Sterimol/B4: 7.56223  Sterimol/L: 15.4154 
 
 Surface and Volume Properties
  Accessible surface: 608.165  Positive charged surface: 343.478  Negative charged surface: 264.688  Volume: 340.5
  Hydrophobic surface: 431.926  Hydrophilic surface: 176.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01793506
IBS-ZINC02133624