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PUBCHEM-ZINC06583599

 MMsINC code: MMs03808848
Type: Neutral
Formula: C18H13N3O4
SMILES:   O=C1N=C2C(C=CC=C2)=C1c1[nH]c2c(cccc2)c1NOCC(O)=O
InChI:   InChI=1/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-8,19,21H,9H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.319 g/mol  logS: -4.3143  SlogP: 2.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109415  Sterimol/B1: 2.78443  Sterimol/B2: 3.3952  Sterimol/B3: 4.62691
  Sterimol/B4: 9.92608  Sterimol/L: 14.288 
 
 Surface and Volume Properties
  Accessible surface: 568.657  Positive charged surface: 308.802  Negative charged surface: 254.57  Volume: 300.125
  Hydrophobic surface: 368.158  Hydrophilic surface: 200.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03808849
PUBCHEM-ZINC06583599