MMsINC Database Search


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

MMsINC code: MMs01933447

Type: Tautomer
Formula: C₁₉H₂₂ClN₅

SMILES:

Clc1ccccc1-c1c2n(nc1C)C(N1CCN(CC1)C)=CC(=N2)C

InChI:

InChI=1/C19H22ClN5/c1-13-12-17(24-10-8-23(3)9-11-24)25-19(21-13)18(14(2)22-25)15-6-4-5-7-16(15)20/h4-7,12H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.54 kcal/mol

Physical Properties
Molecular Weight: 355.873 g/mol	logS: -4.68404	SlogP: 3.66372	Reactive groups: 0

Topological Properties
Globularity: 0.0673385	Sterimol/B1: 1.969	Sterimol/B2: 3.73489	Sterimol/B3: 4.53533
Sterimol/B4: 9.42779	Sterimol/L: 17.3388

Surface and Volume Properties
Accessible surface: 607.521	Positive charged surface: 418.44	Negative charged surface: 189.081	Volume: 344
Hydrophobic surface: 574.601	Hydrophilic surface: 32.92

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

search links for this molecule:

Parent related molecule:

MMs01933446
IBS-ZINC05244021