MMsINC Database Search


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MMsINC code: MMs01165837

Type: Tautomer
Formula: C₁₃H₁₅ClN₂

SMILES:

Clc1nc2c(cc1CNCCC)cccc2

InChI:

InChI=1/C13H15ClN2/c1-2-7-15-9-11-8-10-5-3-4-6-12(10)16-13(11)14/h3-6,8,15H,2,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9393 kcal/mol

Physical Properties
Molecular Weight: 234.73 g/mol	logS: -3.28845	SlogP: 3.6542	Reactive groups: 0

Topological Properties
Globularity: 0.0476201	Sterimol/B1: 2.64796	Sterimol/B2: 3.71045	Sterimol/B3: 3.93213
Sterimol/B4: 5.15693	Sterimol/L: 15.444

Surface and Volume Properties
Accessible surface: 462.895	Positive charged surface: 270.627	Negative charged surface: 187.49	Volume: 231.625
Hydrophobic surface: 395.827	Hydrophilic surface: 67.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs01165836
COMGENEX-ZINC04880821