MMsINC Database Search


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MMsINC code: MMs02918121

Type: Neutral
Formula: C₁₂H₁₂N₂O₅

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)\C=C\C(O)=O

InChI:

InChI=1/C12H12N2O5/c1-19-9-4-2-3-8(7-9)12(18)14-13-10(15)5-6-11(16)17/h2-7H,1H3,(H,13,15)(H,14,18)(H,16,17)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1374 kcal/mol

Physical Properties
Molecular Weight: 264.237 g/mol	logS: -2.36754	SlogP: 0.097	Reactive groups: 0

Topological Properties
Globularity: 0.00232674	Sterimol/B1: 2.37443	Sterimol/B2: 2.37469	Sterimol/B3: 3.16159
Sterimol/B4: 4.8946	Sterimol/L: 18.896

Surface and Volume Properties
Accessible surface: 497.174	Positive charged surface: 283.894	Negative charged surface: 213.281	Volume: 233.5
Hydrophobic surface: 282.095	Hydrophilic surface: 215.079

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

MMs02918122
PUBCHEM-ZINC02759575