MMsINC Database Search


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MMsINC code: MMs00123020

Type: Neutral
Formula: C₁₅H₁₄FN₂+

SMILES:

Fc1ccccc1Cn1c2c([nH+]c1C)cccc2

InChI:

InChI=1/C15H13FN2/c1-11-17-14-8-4-5-9-15(14)18(11)10-12-6-2-3-7-13(12)16/h2-9H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4536 kcal/mol

Physical Properties
Molecular Weight: 241.289 g/mol	logS: -3.72937	SlogP: 3.21762	Reactive groups: 0

Topological Properties
Globularity: 0.132082	Sterimol/B1: 2.40898	Sterimol/B2: 3.1003	Sterimol/B3: 3.66156
Sterimol/B4: 7.25473	Sterimol/L: 13.0767

Surface and Volume Properties
Accessible surface: 449.562	Positive charged surface: 274.774	Negative charged surface: 174.788	Volume: 241.375
Hydrophobic surface: 396.309	Hydrophilic surface: 53.253

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

MMs00123021
ASINEX-ZINC00352866