MMsINC Database Search


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

MMsINC code: MMs02698470

Type: Neutral
Formula: C₁₇H₁₁ClN₂

SMILES:

Clc1ccccc1/C(=C\c1c2c([nH]c1)cccc2)/C#N

InChI:

InChI=1/C17H11ClN2/c18-16-7-3-1-5-14(16)12(10-19)9-13-11-20-17-8-4-2-6-15(13)17/h1-9,11,20H/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.309 kcal/mol

Physical Properties
Molecular Weight: 278.742 g/mol	logS: -5.04331	SlogP: 4.88548	Reactive groups: 0

Topological Properties
Globularity: 0.104064	Sterimol/B1: 3.70019	Sterimol/B2: 4.40433	Sterimol/B3: 4.71563
Sterimol/B4: 5.55225	Sterimol/L: 12.7866

Surface and Volume Properties
Accessible surface: 490.589	Positive charged surface: 223.471	Negative charged surface: 262.277	Volume: 265.25
Hydrophobic surface: 384.976	Hydrophilic surface: 105.613

Pharmacophoric Properties
Hydrogen bond donors: 1	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.