MMsINC Database Search


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

MMsINC code: MMs02742081

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n12ncc(c1CCC2)-c1ccccc1

InChI:

InChI=1/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7553 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.67987	SlogP: 2.76267	Reactive groups: 0

Topological Properties
Globularity: 0.0831835	Sterimol/B1: 2.99038	Sterimol/B2: 3.11533	Sterimol/B3: 3.1201
Sterimol/B4: 5.07994	Sterimol/L: 12.1004

Surface and Volume Properties
Accessible surface: 395.449	Positive charged surface: 268.249	Negative charged surface: 127.201	Volume: 192.125
Hydrophobic surface: 365.679	Hydrophilic surface: 29.77

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.