MMsINC Database Search


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MMsINC code: MMs00551734

Type: Ionized
Formula: C₁₅H₁₂NO₂-

SMILES:

O=C([O-])\C(=C/c1ccc(N)cc1)\c1ccccc1

InChI:

InChI=1/C15H13NO2/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-10H,16H2,(H,17,18)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6807 kcal/mol

Physical Properties
Molecular Weight: 238.266 g/mol	logS: -3.61892	SlogP: 1.5593	Reactive groups: 0

Topological Properties
Globularity: 0.14682	Sterimol/B1: 2.50448	Sterimol/B2: 3.36508	Sterimol/B3: 3.71718
Sterimol/B4: 8.06369	Sterimol/L: 12.1734

Surface and Volume Properties
Accessible surface: 459.128	Positive charged surface: 257.813	Negative charged surface: 201.315	Volume: 238
Hydrophobic surface: 310.547	Hydrophilic surface: 148.581

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:

MMs00551733
CHEMBLOCK-ZINC04455988