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AURORAFEINCHEMIE-ZINC02129052

MMsINC code: MMs00451096

Type: Neutral
Formula: C18H15N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C18H15N3O4/c22-15(20-16(18(24)25)12-6-2-1-3-7-12)10-21-11-19-14-9-5-4-8-13(14)17(21)23/h1-9,11,16H,10H2,(H,20,22)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.5905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.335 g/mol  logS: -3.91805  SlogP: 1.8398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722369  Sterimol/B1: 2.87289  Sterimol/B2: 3.40636  Sterimol/B3: 4.14405
  Sterimol/B4: 5.90471  Sterimol/L: 17.8605 
 
 Surface and Volume Properties
  Accessible surface: 582.98  Positive charged surface: 328.038  Negative charged surface: 254.942  Volume: 306.25
  Hydrophobic surface: 400.295  Hydrophilic surface: 182.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00451097
AURORAFEINCHEMIE-ZINC02129052