MMsINC Database Search


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MMsINC code: MMs00139197

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1ccccc1CNc1cc2c(nc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1143 kcal/mol

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

Topological Properties
Globularity: 0.0655232	Sterimol/B1: 2.88161	Sterimol/B2: 3.6309	Sterimol/B3: 4.22066
Sterimol/B4: 4.9205	Sterimol/L: 16.2811

Surface and Volume Properties
Accessible surface: 491.889	Positive charged surface: 290.564	Negative charged surface: 195.789	Volume: 248
Hydrophobic surface: 412.393	Hydrophilic surface: 79.496

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.