MMsINC Database Search


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MMsINC code: MMs00049390

Type: Neutral
Formula: C₁₁H₉ClN₂O

SMILES:

Clc1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C11H9ClN2O/c1-15-10-4-2-8(3-5-10)9-6-13-11(12)14-7-9/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.697 kcal/mol

Physical Properties
Molecular Weight: 220.659 g/mol	logS: -4.10053	SlogP: 2.8056	Reactive groups: 1

Topological Properties
Globularity: 0.00665214	Sterimol/B1: 2.37388	Sterimol/B2: 2.37651	Sterimol/B3: 3.22978
Sterimol/B4: 4.57036	Sterimol/L: 15.3295

Surface and Volume Properties
Accessible surface: 416.119	Positive charged surface: 228.261	Negative charged surface: 176.479	Volume: 200.375
Hydrophobic surface: 364.551	Hydrophilic surface: 51.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.