MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00012450

Type: Neutral
Formula: C₉H₁₁N

SMILES:

N1c2c(CC1C)cccc2

InChI:

InChI=1/C9H11N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7,10H,6H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4838 kcal/mol

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -1.69242	SlogP: 2.04307	Reactive groups: 0

Topological Properties
Globularity: 0.0794775	Sterimol/B1: 2.45241	Sterimol/B2: 3.57502	Sterimol/B3: 3.80765
Sterimol/B4: 4.08529	Sterimol/L: 10.2414

Surface and Volume Properties
Accessible surface: 330.179	Positive charged surface: 224.029	Negative charged surface: 106.15	Volume: 146.125
Hydrophobic surface: 283.341	Hydrophilic surface: 46.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.