MMsINC Database Search


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MMsINC code: MMs03453224

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C1Nc2c(cccc2)C(=C1)CNc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3828 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.81558	SlogP: 3.1342	Reactive groups: 0

Topological Properties
Globularity: 0.0878262	Sterimol/B1: 3.58353	Sterimol/B2: 3.81576	Sterimol/B3: 4.60563
Sterimol/B4: 5.71804	Sterimol/L: 14.5111

Surface and Volume Properties
Accessible surface: 481.502	Positive charged surface: 267.428	Negative charged surface: 214.073	Volume: 249.125
Hydrophobic surface: 392.086	Hydrophilic surface: 89.416

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.