MMsINC Database Search


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MMsINC code: MMs02107981

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\OC)c1ccccc1

InChI:

InChI=1/C15H12N2O2/c1-19-16-14-12-9-5-6-10-13(12)17(15(14)18)11-7-3-2-4-8-11/h2-10H,1H3/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.703 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.98614	SlogP: 2.7154	Reactive groups: 0

Topological Properties
Globularity: 0.0741793	Sterimol/B1: 2.56681	Sterimol/B2: 3.23316	Sterimol/B3: 3.56838
Sterimol/B4: 8.39189	Sterimol/L: 13.6461

Surface and Volume Properties
Accessible surface: 482.669	Positive charged surface: 300.034	Negative charged surface: 182.635	Volume: 243.625
Hydrophobic surface: 424.947	Hydrophilic surface: 57.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.