MMsINC Database Search


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MMsINC code: MMs00488147

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/c1ccc(cc1)CC

InChI:

InChI=1/C16H14N2O/c1-2-11-7-9-12(10-8-11)17-15-13-5-3-4-6-14(13)18-16(15)19/h3-10H,2H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8195 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.94849	SlogP: 3.32187	Reactive groups: 0

Topological Properties
Globularity: 0.0752485	Sterimol/B1: 2.95524	Sterimol/B2: 3.71783	Sterimol/B3: 3.93524
Sterimol/B4: 6.2659	Sterimol/L: 13.097

Surface and Volume Properties
Accessible surface: 470.418	Positive charged surface: 278.492	Negative charged surface: 191.926	Volume: 248.125
Hydrophobic surface: 345.373	Hydrophilic surface: 125.045

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.