MMsINC Database Search


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MMsINC code: MMs00079149

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/c1cc(C)c(cc1)C

InChI:

InChI=1/C16H14N2O/c1-10-7-8-12(9-11(10)2)17-15-13-5-3-4-6-14(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)=90.9233 kcal/mol

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

Topological Properties
Globularity: 0.110133	Sterimol/B1: 3.14491	Sterimol/B2: 3.48878	Sterimol/B3: 4.42002
Sterimol/B4: 6.34996	Sterimol/L: 12.858

Surface and Volume Properties
Accessible surface: 472.336	Positive charged surface: 273.803	Negative charged surface: 198.533	Volume: 248.5
Hydrophobic surface: 372.361	Hydrophilic surface: 99.975

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.