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MMsINC code: MMs01712059

Type: Neutral
Formula: C₁₄H₁₄FN₂+

SMILES:

Fc1ccc(N\C(=[NH+]/C)\c2ccccc2)cc1

InChI:

InChI=1/C14H13FN2/c1-16-14(11-5-3-2-4-6-11)17-13-9-7-12(15)8-10-13/h2-10H,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7152 kcal/mol

Physical Properties
Molecular Weight: 229.278 g/mol	logS: -3.72023	SlogP: 1.3948	Reactive groups: 0

Topological Properties
Globularity: 0.167131	Sterimol/B1: 2.02194	Sterimol/B2: 3.07814	Sterimol/B3: 3.91887
Sterimol/B4: 8.79384	Sterimol/L: 11.2817

Surface and Volume Properties
Accessible surface: 457.293	Positive charged surface: 291.768	Negative charged surface: 165.525	Volume: 231.875
Hydrophobic surface: 400.278	Hydrophilic surface: 57.015

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

MMs01712060
ENAMINE-ZINC06904398