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MMsINC code: MMs01998219

Type: Ionized
Formula: C₁₈H₁₈BrCl₂N₄+

SMILES:

Brc1n2C=C(Cl)C=Cc2nc1C[NH+]1CCN(CC1)c1cc(Cl)ccc1

InChI:

InChI=1/C18H17BrCl2N4/c19-18-16(22-17-5-4-14(21)11-25(17)18)12-23-6-8-24(9-7-23)15-3-1-2-13(20)10-15/h1-5,10-11H,6-9,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5553 kcal/mol

Physical Properties
Molecular Weight: 441.18 g/mol	logS: -5.45306	SlogP: 3.6434	Reactive groups: 0

Topological Properties
Globularity: 0.0815909	Sterimol/B1: 2.5284	Sterimol/B2: 3.82892	Sterimol/B3: 5.63815
Sterimol/B4: 5.79509	Sterimol/L: 19.5468

Surface and Volume Properties
Accessible surface: 647.201	Positive charged surface: 301.768	Negative charged surface: 345.432	Volume: 361.75
Hydrophobic surface: 613.711	Hydrophilic surface: 33.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01998217
IFLAB-ZINC02710587