MMsINC Database Search


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MMsINC code: MMs00448826

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

n1c2c(ccc1Nc1ccccc1)cccc2

InChI:

InChI=1/C15H12N2/c1-2-7-13(8-3-1)16-15-11-10-12-6-4-5-9-14(12)17-15/h1-11H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3785 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -3.905	SlogP: 3.9784	Reactive groups: 0

Topological Properties
Globularity: 0.0332338	Sterimol/B1: 2.79606	Sterimol/B2: 2.839	Sterimol/B3: 3.29265
Sterimol/B4: 6.10849	Sterimol/L: 13.6542

Surface and Volume Properties
Accessible surface: 440.746	Positive charged surface: 248.736	Negative charged surface: 187.006	Volume: 224.25
Hydrophobic surface: 404.966	Hydrophilic surface: 35.78

Pharmacophoric Properties
Hydrogen bond donors: 1	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.