MMsINC Database Search


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MMsINC code: MMs03209920

Type: Neutral
Formula: C₁₃H₁₁N

SMILES:

n1cc(ccc1)C(=C)c1ccccc1

InChI:

InChI=1/C13H11N/c1-11(12-6-3-2-4-7-12)13-8-5-9-14-10-13/h2-10H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8546 kcal/mol

Physical Properties
Molecular Weight: 181.238 g/mol	logS: -2.68747	SlogP: 2.96039	Reactive groups: 0

Topological Properties
Globularity: 0.180287	Sterimol/B1: 2.097	Sterimol/B2: 2.51964	Sterimol/B3: 4.54462
Sterimol/B4: 6.09865	Sterimol/L: 12.0734

Surface and Volume Properties
Accessible surface: 398.801	Positive charged surface: 248.72	Negative charged surface: 150.081	Volume: 197.75
Hydrophobic surface: 353.2	Hydrophilic surface: 45.601

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.