MMsINC Database Search


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MMsINC code: MMs00584840

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

OCc1cc(\N=C\c2c3c([nH]c2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9376 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.37054	SlogP: 3.6772	Reactive groups: 0

Topological Properties
Globularity: 0.0477353	Sterimol/B1: 2.39969	Sterimol/B2: 2.46273	Sterimol/B3: 4.27936
Sterimol/B4: 6.77432	Sterimol/L: 14.7034

Surface and Volume Properties
Accessible surface: 500.301	Positive charged surface: 296.282	Negative charged surface: 198.176	Volume: 253.5
Hydrophobic surface: 373.226	Hydrophilic surface: 127.075

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.