MMsINC Database Search


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

MMsINC code: MMs02846732

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₅O₂

SMILES:

Clc1cc2N(C3=NC(=O)NC(=O)C3=Nc2cc1Cl)CCN(CC)CC

InChI:

InChI=1/C16H17Cl2N5O2/c1-3-22(4-2)5-6-23-12-8-10(18)9(17)7-11(12)19-13-14(23)20-16(25)21-15(13)24/h7-8H,3-6H2,1-2H3,(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0488 kcal/mol

Physical Properties
Molecular Weight: 382.251 g/mol	logS: -4.9658	SlogP: 2.876	Reactive groups: 0

Topological Properties
Globularity: 0.0952148	Sterimol/B1: 2.31976	Sterimol/B2: 4.7685	Sterimol/B3: 4.96757
Sterimol/B4: 8.43725	Sterimol/L: 13.4361

Surface and Volume Properties
Accessible surface: 585.039	Positive charged surface: 311.877	Negative charged surface: 273.163	Volume: 326.75
Hydrophobic surface: 373.518	Hydrophilic surface: 211.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02846733
PUBCHEM-ZINC02006715