MMsINC Database Search


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

MMsINC code: MMs03134067

Type: Neutral
Formula: C₁₃H₉ClN₂

SMILES:

Clc1ccc(cc1)C(C#N)c1ncccc1

InChI:

InChI=1/C13H9ClN2/c14-11-6-4-10(5-7-11)12(9-15)13-3-1-2-8-16-13/h1-8,12H/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1624 kcal/mol

Physical Properties
Molecular Weight: 228.682 g/mol	logS: -3.06881	SlogP: 3.39048	Reactive groups: 0

Topological Properties
Globularity: 0.229352	Sterimol/B1: 2.87215	Sterimol/B2: 3.52958	Sterimol/B3: 4.79937
Sterimol/B4: 5.74113	Sterimol/L: 12.7462

Surface and Volume Properties
Accessible surface: 435.577	Positive charged surface: 204.459	Negative charged surface: 231.118	Volume: 217
Hydrophobic surface: 361.301	Hydrophilic surface: 74.276

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