MMsINC Database Search


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MMsINC code: MMs00405852

Type: Neutral
Formula: C₁₄H₁₃FN₃+

SMILES:

Fc1ccc(cc1)Cc1[nH+]c2cc(N)ccc2[nH]1

InChI:

InChI=1/C14H12FN3/c15-10-3-1-9(2-4-10)7-14-17-12-6-5-11(16)8-13(12)18-14/h1-6,8H,7,16H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2743 kcal/mol

Physical Properties
Molecular Weight: 242.277 g/mol	logS: -3.4308	SlogP: 2.29407	Reactive groups: 0

Topological Properties
Globularity: 0.0790902	Sterimol/B1: 2.72608	Sterimol/B2: 3.98934	Sterimol/B3: 4.55425
Sterimol/B4: 4.89617	Sterimol/L: 13.937

Surface and Volume Properties
Accessible surface: 467.433	Positive charged surface: 301.444	Negative charged surface: 165.989	Volume: 231.625
Hydrophobic surface: 344.373	Hydrophilic surface: 123.06

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

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Ions/Tautomers related molecules

MMs00405853
ASINEX-ZINC04937183