MMsINC Database Search


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MMsINC code: MMs03538868

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

Oc1ccc(N=Nc2ccc(cc2)C(O)=O)cc1CC(O)=O

InChI:

InChI=1/C15H12N2O5/c18-13-6-5-12(7-10(13)8-14(19)20)17-16-11-3-1-9(2-4-11)15(21)22/h1-7,18H,8H2,(H,19,20)(H,21,22)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2167 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -2.916	SlogP: 3.13287	Reactive groups: 0

Topological Properties
Globularity: 0.0178502	Sterimol/B1: 3.02847	Sterimol/B2: 3.14448	Sterimol/B3: 3.61691
Sterimol/B4: 5.35177	Sterimol/L: 16.9586

Surface and Volume Properties
Accessible surface: 531.323	Positive charged surface: 299.204	Negative charged surface: 232.119	Volume: 265.75
Hydrophobic surface: 307.389	Hydrophilic surface: 223.934

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03538869
PUBCHEM-ZINC06092715