MMsINC Database Search


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MMsINC code: MMs02812425

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

n1(cccc1)-c1ccccc1C

InChI:

InChI=1/C11H11N/c1-10-6-2-3-7-11(10)12-8-4-5-9-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5724 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -1.70644	SlogP: 2.78572	Reactive groups: 0

Topological Properties
Globularity: 0.0772435	Sterimol/B1: 2.31103	Sterimol/B2: 2.55274	Sterimol/B3: 3.3048
Sterimol/B4: 6.10306	Sterimol/L: 11.1899

Surface and Volume Properties
Accessible surface: 360.37	Positive charged surface: 192.17	Negative charged surface: 168.2	Volume: 171.625
Hydrophobic surface: 333.523	Hydrophilic surface: 26.847

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.