MMsINC Database Search


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MMsINC code: MMs02806168

Type: Ionized
Formula: C₉H₁₂FN₂O+

SMILES:

Fc1cc(ccc1OC)CC(=[NH2+])N

InChI:

InChI=1/C9H11FN2O/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H3,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1352 kcal/mol

Physical Properties
Molecular Weight: 183.206 g/mol	logS: -2.2202	SlogP: -0.50693	Reactive groups: 1

Topological Properties
Globularity: 0.0915948	Sterimol/B1: 3.19599	Sterimol/B2: 3.56404	Sterimol/B3: 3.56716
Sterimol/B4: 4.3182	Sterimol/L: 12.8288

Surface and Volume Properties
Accessible surface: 386.776	Positive charged surface: 288.293	Negative charged surface: 98.4822	Volume: 175.5
Hydrophobic surface: 257.53	Hydrophilic surface: 129.246

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

search links for this molecule:

Parent related molecule:

MMs02806167
PUBCHEM-ZINC01443033