MMsINC Database Search


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

MMsINC code: MMs02106280

Type: Neutral
Formula: C₁₂H₁₅Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1-n1nc(nc1N(C)C)N(C)C

InChI:

InChI=1/C12H15Cl2N5/c1-17(2)11-15-12(18(3)4)19(16-11)10-6-5-8(13)7-9(10)14/h5-7H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.354 kcal/mol

Physical Properties
Molecular Weight: 300.193 g/mol	logS: -4.22813	SlogP: 2.7061	Reactive groups: 0

Topological Properties
Globularity: 0.0972733	Sterimol/B1: 3.22085	Sterimol/B2: 3.84972	Sterimol/B3: 4.62335
Sterimol/B4: 5.566	Sterimol/L: 14.765

Surface and Volume Properties
Accessible surface: 514.269	Positive charged surface: 343.765	Negative charged surface: 170.504	Volume: 270.25
Hydrophobic surface: 494.468	Hydrophilic surface: 19.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.