MMsINC Database Search


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

MMsINC code: MMs01041007

Type: Neutral
Formula: C₁₇H₁₃ClN₄O₂

SMILES:

Clc1ccc(nc1)NC(=O)c1nn(c-2c1COc1c-2cccc1)C

InChI:

InChI=1/C17H13ClN4O2/c1-22-16-11-4-2-3-5-13(11)24-9-12(16)15(21-22)17(23)20-14-7-6-10(18)8-19-14/h2-8H,9H2,1H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7821 kcal/mol

Physical Properties
Molecular Weight: 340.77 g/mol	logS: -4.19321	SlogP: 3.9058	Reactive groups: 0

Topological Properties
Globularity: 0.00747134	Sterimol/B1: 2.28531	Sterimol/B2: 2.5021	Sterimol/B3: 2.52501
Sterimol/B4: 7.44466	Sterimol/L: 18.5128

Surface and Volume Properties
Accessible surface: 560.544	Positive charged surface: 332.444	Negative charged surface: 228.099	Volume: 298.375
Hydrophobic surface: 455.601	Hydrophilic surface: 104.943

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.