MMsINC Database Search


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MMsINC code: MMs02085539

Type: Neutral
Formula: C₁₆H₂₃ClN₆

SMILES:

Clc1cc(Nc2nc(nc(n2)NC(C)C)NC(C)C)c(cc1)C

InChI:

InChI=1/C16H23ClN6/c1-9(2)18-14-21-15(19-10(3)4)23-16(22-14)20-13-8-12(17)7-6-11(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)=-26.4804 kcal/mol

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

Topological Properties
Globularity: 0.0818528	Sterimol/B1: 2.17446	Sterimol/B2: 2.80286	Sterimol/B3: 4.59416
Sterimol/B4: 10.5201	Sterimol/L: 14.7824

Surface and Volume Properties
Accessible surface: 596.066	Positive charged surface: 385.867	Negative charged surface: 210.199	Volume: 327.75
Hydrophobic surface: 424.349	Hydrophilic surface: 171.717

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

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Ions/Tautomers related molecules: no related molecules available.