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PUBCHEM-ZINC04203486

MMsINC code: MMs03099682

Type: Neutral
Formula: C₈H₉ClN₂

SMILES:

Clc1ccc(cc1)CC(N)=N

InChI:

InChI=1/C8H9ClN2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7011 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.627 g/mol	logS: -2.63352	SlogP: 1.81844	Reactive groups: 1

Topological Properties
Globularity: 0.137817	Sterimol/B1: 2.42076	Sterimol/B2: 2.67604	Sterimol/B3: 3.90723
Sterimol/B4: 4.81684	Sterimol/L: 12.005

Surface and Volume Properties
Accessible surface: 358.309	Positive charged surface: 203.795	Negative charged surface: 154.514	Volume: 158.75
Hydrophobic surface: 244.137	Hydrophilic surface: 114.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs03099683
PUBCHEM-ZINC04203486