MMsINC Database Search


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MMsINC code: MMs02283389

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

Oc1c2ncccc2ccc1C(=O)[O-]

InChI:

InChI=1/C10H7NO3/c12-9-7(10(13)14)4-3-6-2-1-5-11-8(6)9/h1-5,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8439 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -1.84132	SlogP: 0.3039	Reactive groups: 0

Topological Properties
Globularity: 1.4491e-08	Sterimol/B1: 2.09737	Sterimol/B2: 2.09741	Sterimol/B3: 3.92904
Sterimol/B4: 4.32081	Sterimol/L: 11.7209

Surface and Volume Properties
Accessible surface: 347.01	Positive charged surface: 173.483	Negative charged surface: 168.12	Volume: 163.5
Hydrophobic surface: 212.539	Hydrophilic surface: 134.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02283388
NCID-ZINC01641403