MMsINC Database Search


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MMsINC code: MMs01068295

Type: Neutral
Formula: C₉H₁₃FN+

SMILES:

Fc1ccc(cc1)C([NH2+]C)C

InChI:

InChI=1/C9H12FN/c1-7(11-2)8-3-5-9(10)6-4-8/h3-7,11H,1-2H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0498 kcal/mol

Physical Properties
Molecular Weight: 154.208 g/mol	logS: -1.72318	SlogP: 1.1754	Reactive groups: 0

Topological Properties
Globularity: 0.16451	Sterimol/B1: 2.38198	Sterimol/B2: 2.38702	Sterimol/B3: 4.41755
Sterimol/B4: 4.68958	Sterimol/L: 11.2816

Surface and Volume Properties
Accessible surface: 361.78	Positive charged surface: 246.413	Negative charged surface: 115.367	Volume: 164.625
Hydrophobic surface: 293.489	Hydrophilic surface: 68.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01068296
CHEMDIV-ZINC06950492