MMsINC Database Search


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

MMsINC code: MMs02085522

Type: Neutral
Formula: C₁₆H₂₃ClN₆

SMILES:

Clc1cccc(Nc2nc(nc(n2)NC(C)C)NC(C)C)c1C

InChI:

InChI=1/C16H23ClN6/c1-9(2)18-14-21-15(19-10(3)4)23-16(22-14)20-13-8-6-7-12(17)11(13)5/h6-10H,1-5H3,(H3,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.4515 kcal/mol

Physical Properties
Molecular Weight: 334.855 g/mol	logS: -5.67226	SlogP: 4.21762	Reactive groups: 0

Topological Properties
Globularity: 0.0834152	Sterimol/B1: 2.4561	Sterimol/B2: 3.03865	Sterimol/B3: 4.03323
Sterimol/B4: 10.4402	Sterimol/L: 14.84

Surface and Volume Properties
Accessible surface: 602.149	Positive charged surface: 386.9	Negative charged surface: 215.249	Volume: 325.125
Hydrophobic surface: 429.409	Hydrophilic surface: 172.74

Pharmacophoric Properties
Hydrogen bond donors: 3	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.