MMsINC Database Search


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MMsINC code: MMs02520184

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\c1cc(ccc1)C(=O)C

InChI:

InChI=1/C16H12N2O2/c1-10(19)11-5-4-6-12(9-11)17-15-13-7-2-3-8-14(13)18-16(15)20/h2-9H,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5794 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -4.27162	SlogP: 2.9621	Reactive groups: 0

Topological Properties
Globularity: 0.0313985	Sterimol/B1: 2.3035	Sterimol/B2: 3.47089	Sterimol/B3: 3.57628
Sterimol/B4: 4.80079	Sterimol/L: 15.9026

Surface and Volume Properties
Accessible surface: 486.083	Positive charged surface: 272.088	Negative charged surface: 213.995	Volume: 249.875
Hydrophobic surface: 370.346	Hydrophilic surface: 115.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.