MMsINC Database Search


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

MMsINC code: MMs01843714

Type: Neutral
Formula: C₁₇H₁₁Cl₂N₅

SMILES:

Clc1ccc(Nc2ncnc3n(ncc23)-c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C17H11Cl2N5/c18-11-1-5-13(6-2-11)23-16-15-9-22-24(17(15)21-10-20-16)14-7-3-12(19)4-8-14/h1-10H,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7004 kcal/mol

Physical Properties
Molecular Weight: 356.216 g/mol	logS: -6.45299	SlogP: 4.8659	Reactive groups: 0

Topological Properties
Globularity: 0.0133493	Sterimol/B1: 2.28137	Sterimol/B2: 3.22974	Sterimol/B3: 3.34408
Sterimol/B4: 5.25485	Sterimol/L: 19.6828

Surface and Volume Properties
Accessible surface: 572.393	Positive charged surface: 272.243	Negative charged surface: 295.151	Volume: 305.25
Hydrophobic surface: 498.928	Hydrophilic surface: 73.465

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.