MMsINC Database Search


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MMsINC code: MMs02745960

Type: Neutral
Formula: C₁₂H₁₁N

SMILES:

n1ccc(cc1-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.779 kcal/mol

Physical Properties
Molecular Weight: 169.227 g/mol	logS: -2.99584	SlogP: 3.05702	Reactive groups: 0

Topological Properties
Globularity: 0.00786937	Sterimol/B1: 2.10442	Sterimol/B2: 2.51224	Sterimol/B3: 2.63686
Sterimol/B4: 5.928	Sterimol/L: 12.3971

Surface and Volume Properties
Accessible surface: 386.191	Positive charged surface: 229.297	Negative charged surface: 151.583	Volume: 181.75
Hydrophobic surface: 372.007	Hydrophilic surface: 14.184

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.