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AURORAFEINCHEMIE-ZINC02135911

 MMsINC code: MMs00451290
Type: Neutral
Formula: C19H17N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)CN1C=Nc2c(cccc2)C1=O)C(O)=O
InChI:   InChI=1/C19H17N3O5/c23-13-7-5-12(6-8-13)9-16(19(26)27)21-17(24)10-22-11-20-15-4-2-1-3-14(15)18(22)25/h1-8,11,16,23H,9-10H2,(H,21,24)(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -3.61757  SlogP: 1.31987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719636  Sterimol/B1: 3.39112  Sterimol/B2: 4.04591  Sterimol/B3: 5.84406
  Sterimol/B4: 6.0098  Sterimol/L: 16.4254 
 
 Surface and Volume Properties
  Accessible surface: 614.193  Positive charged surface: 360.491  Negative charged surface: 253.703  Volume: 330.75
  Hydrophobic surface: 381.866  Hydrophilic surface: 232.327
 
 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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Ions/Tautomers related molecules


MMs00451291
AURORAFEINCHEMIE-ZINC02135911