MMsINC Database Search


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

MMsINC code: MMs03210221

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

n1ccccc1/C(=C\C(C)C)/C#N

InChI:

InChI=1/C11H12N2/c1-9(2)7-10(8-12)11-5-3-4-6-13-11/h3-7,9H,1-2H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7563 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -2.49725	SlogP: 2.64458	Reactive groups: 0

Topological Properties
Globularity: 0.23246	Sterimol/B1: 2.48021	Sterimol/B2: 2.55648	Sterimol/B3: 4.47522
Sterimol/B4: 7.05849	Sterimol/L: 10.3912

Surface and Volume Properties
Accessible surface: 397.77	Positive charged surface: 249.667	Negative charged surface: 148.103	Volume: 188.75
Hydrophobic surface: 270.111	Hydrophilic surface: 127.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.