MMsINC Database Search


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

MMsINC code: MMs00137262

Type: Tautomer
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccccc1CN(Cc1ccccc1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C19H16ClN5/c20-16-9-5-4-8-15(16)11-25(10-14-6-2-1-3-7-14)19-17-18(22-12-21-17)23-13-24-19/h1-9,12-13H,10-11H2,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.795 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -5.9807	SlogP: 4.7459	Reactive groups: 0

Topological Properties
Globularity: 0.293996	Sterimol/B1: 3.93908	Sterimol/B2: 4.67351	Sterimol/B3: 5.44553
Sterimol/B4: 5.93598	Sterimol/L: 13.8608

Surface and Volume Properties
Accessible surface: 545.33	Positive charged surface: 350.245	Negative charged surface: 195.084	Volume: 325.375
Hydrophobic surface: 459.986	Hydrophilic surface: 85.344

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00137261
ASINEX-ZINC00494644