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PUBCHEM-ZINC06557619

 MMsINC code: MMs03795497
Type: Neutral
Formula: C18H15N3O4
SMILES:   Oc1ccc(cc1)C=1N=C(C(OCc2ccccc2)=O)C(=N)N(O)C=1
InChI:   InChI=1/C18H15N3O4/c19-17-16(18(23)25-11-12-4-2-1-3-5-12)20-15(10-21(17)24)13-6-8-14(22)9-7-13/h1-10,19,22,24H,11H2/b19-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.335 g/mol  logS: -4.26236  SlogP: 2.82347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472982  Sterimol/B1: 3.61529  Sterimol/B2: 3.64834  Sterimol/B3: 4.51147
  Sterimol/B4: 8.46065  Sterimol/L: 14.7138 
 
 Surface and Volume Properties
  Accessible surface: 595.174  Positive charged surface: 336.176  Negative charged surface: 258.997  Volume: 308.125
  Hydrophobic surface: 389.016  Hydrophilic surface: 206.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.