MMsINC Database Search


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MMsINC code: MMs01730006

Type: Ionized
Formula: C₁₅H₁₀NO₂-

SMILES:

O=C([O-])c1ccccc1-c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C15H11NO2/c17-15(18)12-7-3-2-6-11(12)14-9-10-5-1-4-8-13(10)16-14/h1-9,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2684 kcal/mol

Physical Properties
Molecular Weight: 236.25 g/mol	logS: -4.29981	SlogP: 2.1984	Reactive groups: 0

Topological Properties
Globularity: 0.0157215	Sterimol/B1: 2.60601	Sterimol/B2: 2.92744	Sterimol/B3: 3.39552
Sterimol/B4: 5.43833	Sterimol/L: 13.9739

Surface and Volume Properties
Accessible surface: 436.39	Positive charged surface: 197.519	Negative charged surface: 233.004	Volume: 225.25
Hydrophobic surface: 355.848	Hydrophilic surface: 80.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01730005
IBS-ZINC00103501