MMsINC Database Search


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MMsINC code: MMs03483019

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1c2c([nH]c1\C=N\Cc1ccccc1)cccc2

InChI:

InChI=1/C16H14N2O/c19-16-13-8-4-5-9-14(13)18-15(16)11-17-10-12-6-2-1-3-7-12/h1-9,11,18-19H,10H2/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6868 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.33453	SlogP: 3.759	Reactive groups: 0

Topological Properties
Globularity: 0.0741159	Sterimol/B1: 2.64252	Sterimol/B2: 3.39856	Sterimol/B3: 4.51322
Sterimol/B4: 5.3145	Sterimol/L: 15.4678

Surface and Volume Properties
Accessible surface: 501.895	Positive charged surface: 299.977	Negative charged surface: 196.54	Volume: 252.375
Hydrophobic surface: 406.721	Hydrophilic surface: 95.174

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.