MMsINC Database Search


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MMsINC code: MMs03221385

Type: Ionized
Formula: C₁₂H₉NO₄-2

SMILES:

O=C([O-])/C(=C\c1cccnc1)/C(=C/C(=O)[O-])/C

InChI:

InChI=1/C12H11NO4/c1-8(5-11(14)15)10(12(16)17)6-9-3-2-4-13-7-9/h2-7H,1H3,(H,14,15)(H,16,17)/p-2/b8-5-,10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0361 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -1.96451	SlogP: -1.0889	Reactive groups: 0

Topological Properties
Globularity: 0.365514	Sterimol/B1: 2.53321	Sterimol/B2: 2.60038	Sterimol/B3: 6.09366
Sterimol/B4: 6.48043	Sterimol/L: 11.6764

Surface and Volume Properties
Accessible surface: 412.991	Positive charged surface: 212.284	Negative charged surface: 200.707	Volume: 210.625
Hydrophobic surface: 230.513	Hydrophilic surface: 182.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs03221384
PUBCHEM-ZINC05183442