MMsINC Database Search


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MMsINC code: MMs02402566

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

O(C)c1ccccc1N=Nc1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C14H12N2O4/c1-20-13-5-3-2-4-11(13)16-15-9-6-7-12(17)10(8-9)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5801 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -2.93551	SlogP: 3.5144	Reactive groups: 0

Topological Properties
Globularity: 0.00464656	Sterimol/B1: 2.36687	Sterimol/B2: 2.38201	Sterimol/B3: 2.55629
Sterimol/B4: 7.4085	Sterimol/L: 14.9222

Surface and Volume Properties
Accessible surface: 506.987	Positive charged surface: 318.422	Negative charged surface: 188.564	Volume: 246.375
Hydrophobic surface: 368.754	Hydrophilic surface: 138.233

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02402567
NCID-ZINC04771358