MMsINC Database Search


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MMsINC code: MMs03428852

Type: Neutral
Formula: C₈H₁₁N

SMILES:

n1(cccc1C)CC=C

InChI:

InChI=1/C8H11N/c1-3-6-9-7-4-5-8(9)2/h3-5,7H,1,6H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5239 kcal/mol

Physical Properties
Molecular Weight: 121.183 g/mol	logS: -0.53173	SlogP: 2.24892	Reactive groups: 0

Topological Properties
Globularity: 0.132515	Sterimol/B1: 1.969	Sterimol/B2: 2.83693	Sterimol/B3: 2.92007
Sterimol/B4: 6.02899	Sterimol/L: 9.99674

Surface and Volume Properties
Accessible surface: 329.039	Positive charged surface: 192.775	Negative charged surface: 136.264	Volume: 143.25
Hydrophobic surface: 247.942	Hydrophilic surface: 81.097

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.