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MMsINC code: MMs00983430

Type: Neutral
Formula: C₁₃H₁₄FN₂+

SMILES:

Fc1ccc(cc1)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C13H13FN2/c14-12-6-4-11(5-7-12)9-15-10-13-3-1-2-8-16-13/h1-8,15H,9-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9638 kcal/mol

Physical Properties
Molecular Weight: 217.267 g/mol	logS: -2.05865	SlogP: 2.0171	Reactive groups: 0

Topological Properties
Globularity: 0.0604142	Sterimol/B1: 3.0039	Sterimol/B2: 3.53186	Sterimol/B3: 3.95322
Sterimol/B4: 4.1719	Sterimol/L: 14.5263

Surface and Volume Properties
Accessible surface: 459.407	Positive charged surface: 294.442	Negative charged surface: 164.965	Volume: 221.625
Hydrophobic surface: 426.068	Hydrophilic surface: 33.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00983431
CHEMDIV-ZINC05050822