MMsINC Database Search


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MMsINC code: MMs00259323

Type: Neutral
Formula: C₁₅H₁₁N

SMILES:

n1(c2c(c3c1cccc3)cccc2)CC#C

InChI:

InChI=1/C15H11N/c1-2-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h1,3-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1154 kcal/mol

Physical Properties
Molecular Weight: 205.26 g/mol	logS: -4.33412	SlogP: 3.69411	Reactive groups: 0

Topological Properties
Globularity: 0.0936713	Sterimol/B1: 2.077	Sterimol/B2: 2.37528	Sterimol/B3: 4.31153
Sterimol/B4: 8.40381	Sterimol/L: 11.9324

Surface and Volume Properties
Accessible surface: 429.066	Positive charged surface: 201.116	Negative charged surface: 216.298	Volume: 219.375
Hydrophobic surface: 408.505	Hydrophilic surface: 20.561

Pharmacophoric Properties
Hydrogen bond donors: 0	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.