MMsINC Database Search


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MMsINC code: MMs02160816

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1ccccc1-c1n(cnc1)Cc1ccccc1

InChI:

InChI=1/C16H14N2O/c19-16-9-5-4-8-14(16)15-10-17-12-18(15)11-13-6-2-1-3-7-13/h1-10,12,19H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2841 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.68424	SlogP: 3.5704	Reactive groups: 0

Topological Properties
Globularity: 0.0735845	Sterimol/B1: 3.58971	Sterimol/B2: 3.77223	Sterimol/B3: 4.36582
Sterimol/B4: 5.01794	Sterimol/L: 14.723

Surface and Volume Properties
Accessible surface: 469.338	Positive charged surface: 287.618	Negative charged surface: 181.721	Volume: 249.125
Hydrophobic surface: 402.068	Hydrophilic surface: 67.27

Pharmacophoric Properties
Hydrogen bond donors: 1	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.