MMsINC Database Search


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MMsINC code: MMs00509801

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

n1c2c(ccc1-c1cc(ccc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7528 kcal/mol

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

Topological Properties
Globularity: 0.0049289	Sterimol/B1: 2.10069	Sterimol/B2: 2.21037	Sterimol/B3: 2.4988
Sterimol/B4: 6.29903	Sterimol/L: 14.1618

Surface and Volume Properties
Accessible surface: 448.501	Positive charged surface: 239.609	Negative charged surface: 198.722	Volume: 230.125
Hydrophobic surface: 429.623	Hydrophilic surface: 18.878

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.