MMsINC Database Search


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MMsINC code: MMs02163146

Type: Neutral
Formula: C₁₆H₁₆ClF₄N₄+

SMILES:

Clc1cccc(F)c1C[NH+]1CCN(CC1)c1nc(ccn1)C(F)(F)F

InChI:

InChI=1/C16H15ClF4N4/c17-12-2-1-3-13(18)11(12)10-24-6-8-25(9-7-24)15-22-5-4-14(23-15)16(19,20)21/h1-5H,6-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6087 kcal/mol

Physical Properties
Molecular Weight: 375.777 g/mol	logS: -4.84587	SlogP: 2.7709	Reactive groups: 0

Topological Properties
Globularity: 0.0671848	Sterimol/B1: 3.17704	Sterimol/B2: 3.28535	Sterimol/B3: 5.19296
Sterimol/B4: 6.11394	Sterimol/L: 16.3308

Surface and Volume Properties
Accessible surface: 579.671	Positive charged surface: 318.381	Negative charged surface: 261.29	Volume: 310.875
Hydrophobic surface: 430.859	Hydrophilic surface: 148.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs02163147
MAYBRIDGE-ZINC04299392