MMsINC Database Search


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MMsINC code: MMs02544817

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

Nc1ccc(cc1)-c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6017 kcal/mol

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

Topological Properties
Globularity: 0.047076	Sterimol/B1: 2.505	Sterimol/B2: 2.89286	Sterimol/B3: 3.34936
Sterimol/B4: 7.07384	Sterimol/L: 13.2959

Surface and Volume Properties
Accessible surface: 443.331	Positive charged surface: 243.983	Negative charged surface: 184.913	Volume: 228.375
Hydrophobic surface: 382.468	Hydrophilic surface: 60.863

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.