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APOLLO-ZINC01718309

MMsINC code: MMs00049886

Type: Neutral
Formula: C₉H₁₂ClN

SMILES:

ClCCNCc1ccccc1

InChI:

InChI=1/C9H12ClN/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4939 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.655 g/mol	logS: -1.89066	SlogP: 2.2814	Reactive groups: 1

Topological Properties
Globularity: 0.0878123	Sterimol/B1: 2.53144	Sterimol/B2: 3.59692	Sterimol/B3: 3.61209
Sterimol/B4: 3.67052	Sterimol/L: 13.5339

Surface and Volume Properties
Accessible surface: 389.705	Positive charged surface: 221.547	Negative charged surface: 168.158	Volume: 175.25
Hydrophobic surface: 296.32	Hydrophilic surface: 93.385

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

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Ions/Tautomers related molecules

MMs00049887
APOLLO-ZINC01718309