MMsINC Database Search


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MMsINC code: MMs00174767

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1c2ncccc2c(cc1)CNc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0072 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.17583	SlogP: 3.8189	Reactive groups: 0

Topological Properties
Globularity: 0.0921889	Sterimol/B1: 3.55844	Sterimol/B2: 3.73016	Sterimol/B3: 4.86205
Sterimol/B4: 4.97173	Sterimol/L: 14.6918

Surface and Volume Properties
Accessible surface: 486.932	Positive charged surface: 293.997	Negative charged surface: 188.554	Volume: 248.375
Hydrophobic surface: 401.995	Hydrophilic surface: 84.937

Pharmacophoric Properties
Hydrogen bond donors: 2	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.