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AURORAFEINCHEMIE-ZINC05529439

 MMsINC code: MMs00476068
Type: Neutral
Formula: C18H13N3O4
SMILES:   O1NC(=C2C1C(=O)N(C2=O)c1ccc(cc1)C(=O)C)c1cccnc1
InChI:   InChI=1/C18H13N3O4/c1-10(22)11-4-6-13(7-5-11)21-17(23)14-15(12-3-2-8-19-9-12)20-25-16(14)18(21)24/h2-9,16,20H,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.319 g/mol  logS: -3.40889  SlogP: 1.4721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00944178  Sterimol/B1: 2.32996  Sterimol/B2: 3.03275  Sterimol/B3: 3.10611
  Sterimol/B4: 6.93714  Sterimol/L: 17.4891 
 
 Surface and Volume Properties
  Accessible surface: 540.864  Positive charged surface: 308.207  Negative charged surface: 232.657  Volume: 295.125
  Hydrophobic surface: 375.356  Hydrophilic surface: 165.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.