MMsINC Database Search


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MMsINC code: MMs02127633

Type: Neutral
Formula: C₉H₁₁ClF₃N₅+2

SMILES:

Clc1ccc(cc1NC(=[NH2+])NC(=[NH2+])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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-74.2734 kcal/mol

Physical Properties
Molecular Weight: 281.669 g/mol	logS: -3.90629	SlogP: -1.1393	Reactive groups: 0

Topological Properties
Globularity: 0.090919	Sterimol/B1: 3.14191	Sterimol/B2: 3.50466	Sterimol/B3: 3.76156
Sterimol/B4: 5.09867	Sterimol/L: 12.9416

Surface and Volume Properties
Accessible surface: 448.474	Positive charged surface: 233.549	Negative charged surface: 214.925	Volume: 218.125
Hydrophobic surface: 145.378	Hydrophilic surface: 303.096

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs02127634
MAYBRIDGE-ZINC00073041