MMsINC Database Search


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MMsINC code: MMs00574190

Type: Tautomer
Formula: C₁₃H₁₀ClFN₃+

SMILES:

Clc1cccc(F)c1-c1cc([nH+]c(N)c1C#N)C

InChI:

InChI=1/C13H9ClFN3/c1-7-5-8(9(6-16)13(17)18-7)12-10(14)3-2-4-11(12)15/h2-5H,1H3,(H2,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8485 kcal/mol

Physical Properties
Molecular Weight: 262.695 g/mol	logS: -4.25446	SlogP: 2.7225	Reactive groups: 0

Topological Properties
Globularity: 0.131875	Sterimol/B1: 2.08993	Sterimol/B2: 3.83742	Sterimol/B3: 4.81385
Sterimol/B4: 7.72252	Sterimol/L: 12.4338

Surface and Volume Properties
Accessible surface: 461.301	Positive charged surface: 236.077	Negative charged surface: 224.973	Volume: 233.5
Hydrophobic surface: 313.672	Hydrophilic surface: 147.629

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

MMs00574189
CHEMBLOCK-ZINC04726842