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MMsINC code: MMs02854806

Type: Ionized
Formula: C₁₂H₁₆FN₂+

SMILES:

Fc1cc2c([nH]cc2C(C[NH3+])(C)C)cc1

InChI:

InChI=1/C12H15FN2/c1-12(2,7-14)10-6-15-11-4-3-8(13)5-9(10)11/h3-6,15H,7,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0238 kcal/mol

Physical Properties
Molecular Weight: 207.272 g/mol	logS: -2.0753	SlogP: 1.8265	Reactive groups: 0

Topological Properties
Globularity: 0.0983245	Sterimol/B1: 2.3965	Sterimol/B2: 3.15619	Sterimol/B3: 4.91846
Sterimol/B4: 5.54052	Sterimol/L: 12.5933

Surface and Volume Properties
Accessible surface: 409.818	Positive charged surface: 265.706	Negative charged surface: 140.745	Volume: 212.5
Hydrophobic surface: 273.308	Hydrophilic surface: 136.51

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02854805
PUBCHEM-ZINC02019151