MMsINC Database Search


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MMsINC code: MMs00510292

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

n1c2c(ccc1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C16H13N/c1-12-6-8-14(9-7-12)16-11-10-13-4-2-3-5-15(13)17-16/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9764 kcal/mol

Physical Properties
Molecular Weight: 219.287 g/mol	logS: -4.84252	SlogP: 4.21022	Reactive groups: 0

Topological Properties
Globularity: 0.00385952	Sterimol/B1: 2.10249	Sterimol/B2: 2.51209	Sterimol/B3: 3.75602
Sterimol/B4: 4.75615	Sterimol/L: 15.1188

Surface and Volume Properties
Accessible surface: 455.197	Positive charged surface: 239.221	Negative charged surface: 205.355	Volume: 231.25
Hydrophobic surface: 435.733	Hydrophilic surface: 19.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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.