MMsINC Database Search


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MMsINC code: MMs02127635

Type: Ionized
Formula: C₉H₁₀ClF₃N₅+

SMILES:

Clc1ccc(cc1NC(NC(=[NH2+])N)=N)C(F)(F)F

InChI:

InChI=1/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-62.5632 kcal/mol

Physical Properties
Molecular Weight: 280.661 g/mol	logS: -3.93068	SlogP: 0.68037	Reactive groups: 0

Topological Properties
Globularity: 0.0366635	Sterimol/B1: 2.64907	Sterimol/B2: 2.78786	Sterimol/B3: 4.83344
Sterimol/B4: 4.85815	Sterimol/L: 13.7029

Surface and Volume Properties
Accessible surface: 459.37	Positive charged surface: 214.481	Negative charged surface: 244.889	Volume: 216.5
Hydrophobic surface: 164.969	Hydrophilic surface: 294.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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:

Parent related molecule:

MMs02127633
MAYBRIDGE-ZINC00073041