MMsINC Database Search


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MMsINC code: MMs00584839

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1cc(ccc1\N=C\c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H14N2O/c1-11-6-7-15(16(19)8-11)18-10-12-9-17-14-5-3-2-4-13(12)14/h2-10,17,19H,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9454 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.71149	SlogP: 3.93252	Reactive groups: 0

Topological Properties
Globularity: 0.0411978	Sterimol/B1: 2.66633	Sterimol/B2: 3.8672	Sterimol/B3: 4.49063
Sterimol/B4: 4.82374	Sterimol/L: 15.4846

Surface and Volume Properties
Accessible surface: 497.465	Positive charged surface: 293.323	Negative charged surface: 198.07	Volume: 250.875
Hydrophobic surface: 389.592	Hydrophilic surface: 107.873

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.