MMsINC Database Search


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MMsINC code: MMs01112936

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C/1Nc2c(cc(cc2)C)\C\1=N/c1ccc(cc1)C

InChI:

InChI=1/C16H14N2O/c1-10-3-6-12(7-4-10)17-15-13-9-11(2)5-8-14(13)18-16(15)19/h3-9H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0978 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.90719	SlogP: 3.37634	Reactive groups: 0

Topological Properties
Globularity: 0.0886641	Sterimol/B1: 3.35016	Sterimol/B2: 3.54181	Sterimol/B3: 4.84438
Sterimol/B4: 6.13061	Sterimol/L: 12.9478

Surface and Volume Properties
Accessible surface: 465.83	Positive charged surface: 275.258	Negative charged surface: 190.572	Volume: 249.375
Hydrophobic surface: 364.512	Hydrophilic surface: 101.318

Pharmacophoric Properties
Hydrogen bond donors: 1	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.