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ASINEX-ZINC02522941

MMsINC code: MMs00274337

Type: Neutral
Formula: C₁₀H₁₃FN+

SMILES:

Fc1ccccc1C[NH2+]CC=C

InChI:

InChI=1/C10H12FN/c1-2-7-12-8-9-5-3-4-6-10(9)11/h2-6,12H,1,7-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.46106 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.219 g/mol	logS: -1.8922	SlogP: 1.3415	Reactive groups: 0

Topological Properties
Globularity: 0.0771011	Sterimol/B1: 2.097	Sterimol/B2: 3.89218	Sterimol/B3: 3.90257
Sterimol/B4: 4.38708	Sterimol/L: 12.9364

Surface and Volume Properties
Accessible surface: 390.268	Positive charged surface: 241.148	Negative charged surface: 149.12	Volume: 178.375
Hydrophobic surface: 311.897	Hydrophilic surface: 78.371

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

MMs00274338
ASINEX-ZINC02522941