MMsINC Database Search


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MMsINC code: MMs03217663

Type: Neutral
Formula: C₁₆H₁₁N

SMILES:

Nc1cc2c3c4c(cc2)cccc4ccc3c1

InChI:

InChI=1/C16H11N/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0535 kcal/mol

Physical Properties
Molecular Weight: 217.271 g/mol	logS: -6.1909	SlogP: 4.1662	Reactive groups: 0

Topological Properties
Globularity: 1.54372e-07	Sterimol/B1: 2.09783	Sterimol/B2: 2.09826	Sterimol/B3: 4.89704
Sterimol/B4: 4.89714	Sterimol/L: 12.7791

Surface and Volume Properties
Accessible surface: 410.289	Positive charged surface: 210.168	Negative charged surface: 166.907	Volume: 219.125
Hydrophobic surface: 351.398	Hydrophilic surface: 58.891

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.