MMsINC Database Search


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MMsINC code: MMs02187558

Type: Ionized
Formula: C₁₅H₁₂NO₂-

SMILES:

O=C([O-])\C(=C/c1ccccc1N)\c1ccccc1

InChI:

InChI=1/C15H13NO2/c16-14-9-5-4-8-12(14)10-13(15(17)18)11-6-2-1-3-7-11/h1-10H,16H2,(H,17,18)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3568 kcal/mol

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

Topological Properties
Globularity: 0.273562	Sterimol/B1: 2.35556	Sterimol/B2: 3.27136	Sterimol/B3: 4.65033
Sterimol/B4: 7.56346	Sterimol/L: 11.1348

Surface and Volume Properties
Accessible surface: 450.352	Positive charged surface: 246.64	Negative charged surface: 203.713	Volume: 236.25
Hydrophobic surface: 321.192	Hydrophilic surface: 129.16

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:

MMs02187557
MDPI-ZINC04701127