MMsINC Database Search


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

ACROSORGANICS-ZINC00404318

MMsINC code: MMs00007689

Type: Neutral
Formula: C₇H₄ClN

SMILES:

Clc1cc(ccc1)C#N

InChI:

InChI=1/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2341 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.569 g/mol	logS: -2.4701	SlogP: 2.21168	Reactive groups: 0

Topological Properties
Globularity: 3.21872e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09897	Sterimol/B3: 2.47641
Sterimol/B4: 5.81215	Sterimol/L: 9.8018

Surface and Volume Properties
Accessible surface: 303.405	Positive charged surface: 115.404	Negative charged surface: 188.002	Volume: 126.625
Hydrophobic surface: 224.778	Hydrophilic surface: 78.627

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.