MMsINC Database Search


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

MMsINC code: MMs02046111

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccc(cc1)CNc1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C19H16ClN5/c1-13-2-8-16(9-3-13)25-19-17(11-24-25)18(22-12-23-19)21-10-14-4-6-15(20)7-5-14/h2-9,11-12H,10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4333 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.13666	SlogP: 4.65582	Reactive groups: 0

Topological Properties
Globularity: 0.0312389	Sterimol/B1: 3.69184	Sterimol/B2: 3.72966	Sterimol/B3: 3.7727
Sterimol/B4: 5.16856	Sterimol/L: 20.5018

Surface and Volume Properties
Accessible surface: 621.111	Positive charged surface: 355.947	Negative charged surface: 258.912	Volume: 326.875
Hydrophobic surface: 539.866	Hydrophilic surface: 81.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.