MMsINC Database Search


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MMsINC code: MMs00422048

Type: Neutral
Formula: C₁₄H₁₇FN₃S+

SMILES:

S(CCC[NH2+]Cc1ccc(F)cc1)c1ncccn1

InChI:

InChI=1/C14H16FN3S/c15-13-5-3-12(4-6-13)11-16-7-2-10-19-14-17-8-1-9-18-14/h1,3-6,8-9,16H,2,7,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7251 kcal/mol

Physical Properties
Molecular Weight: 278.375 g/mol	logS: -3.91808	SlogP: 2.1279	Reactive groups: 0

Topological Properties
Globularity: 0.0393713	Sterimol/B1: 3.31874	Sterimol/B2: 3.65439	Sterimol/B3: 3.68493
Sterimol/B4: 4.10224	Sterimol/L: 19.152

Surface and Volume Properties
Accessible surface: 550.521	Positive charged surface: 363.803	Negative charged surface: 186.718	Volume: 271.25
Hydrophobic surface: 449.445	Hydrophilic surface: 101.076

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

MMs00422049
ASINEX-ZINC04984070