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MMsINC code: MMs01914352

Type: Ionized
Formula: C₁₆H₁₉Cl₂N₆O₂+

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(nc1NCC[NH3+])N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C16H18Cl2N6O2/c1-22-13-12(14(25)23(2)16(22)26)24(15(21-13)20-6-5-19)8-9-3-4-10(17)7-11(9)18/h3-4,7H,5-6,8,19H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.51478 kcal/mol

Physical Properties
Molecular Weight: 398.274 g/mol	logS: -3.98998	SlogP: 1.8002	Reactive groups: 0

Topological Properties
Globularity: 0.10454	Sterimol/B1: 2.13839	Sterimol/B2: 3.26759	Sterimol/B3: 4.89716
Sterimol/B4: 11.3743	Sterimol/L: 14.6575

Surface and Volume Properties
Accessible surface: 612.294	Positive charged surface: 410.809	Negative charged surface: 201.484	Volume: 347
Hydrophobic surface: 432.603	Hydrophilic surface: 179.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01914351
IBS-ZINC05026455