MMsINC Database Search


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MMsINC code: MMs02130121

Type: Neutral
Formula: C₁₇H₁₉ClN₆

SMILES:

Clc1cc(Nc2nc3n(n2)C(NCC2CC2)=CC(=N3)C)c(cc1)C

InChI:

InChI=1/C17H19ClN6/c1-10-3-6-13(18)8-14(10)21-16-22-17-20-11(2)7-15(24(17)23-16)19-9-12-4-5-12/h3,6-8,12,19H,4-5,9H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6954 kcal/mol

Physical Properties
Molecular Weight: 342.834 g/mol	logS: -5.23077	SlogP: 3.88752	Reactive groups: 0

Topological Properties
Globularity: 0.0185796	Sterimol/B1: 2.04244	Sterimol/B2: 2.22945	Sterimol/B3: 3.71341
Sterimol/B4: 9.21225	Sterimol/L: 17.273

Surface and Volume Properties
Accessible surface: 616.512	Positive charged surface: 361.834	Negative charged surface: 254.678	Volume: 323.75
Hydrophobic surface: 475.637	Hydrophilic surface: 140.875

Pharmacophoric Properties
Hydrogen bond donors: 2	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.