MMsINC Database Search


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MMsINC code: MMs03852122

Type: Neutral
Formula: C₁₂H₁₁N

SMILES:

n1cc(ccc1)-c1ccccc1C

InChI:

InChI=1/C12H11N/c1-10-5-2-3-7-12(10)11-6-4-8-13-9-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7353 kcal/mol

Physical Properties
Molecular Weight: 169.227 g/mol	logS: -3.02704	SlogP: 3.05702	Reactive groups: 0

Topological Properties
Globularity: 0.0864143	Sterimol/B1: 2.17165	Sterimol/B2: 2.51623	Sterimol/B3: 3.42318
Sterimol/B4: 6.037	Sterimol/L: 12.0904

Surface and Volume Properties
Accessible surface: 372.374	Positive charged surface: 235.704	Negative charged surface: 133.81	Volume: 183.125
Hydrophobic surface: 356.866	Hydrophilic surface: 15.508

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.