MMsINC Database Search


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MMsINC code: MMs02544825

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

Nc1ccc(cc1)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H13N/c17-16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6297 kcal/mol

Physical Properties
Molecular Weight: 219.287 g/mol	logS: -5.41002	SlogP: 4.089	Reactive groups: 0

Topological Properties
Globularity: 4.55729e-07	Sterimol/B1: 2.0982	Sterimol/B2: 2.10261	Sterimol/B3: 4.0212
Sterimol/B4: 4.47036	Sterimol/L: 15.0675

Surface and Volume Properties
Accessible surface: 448.604	Positive charged surface: 224.542	Negative charged surface: 201.919	Volume: 228.875
Hydrophobic surface: 388.849	Hydrophilic surface: 59.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.