MMsINC Database Search


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MMsINC code: MMs00707952

Type: Ionized
Formula: C₁₂H₁₇FN₃O₂+

SMILES:

Fc1ccc(NC(=O)C(=O)NCC[NH+](C)C)cc1

InChI:

InChI=1/C12H16FN3O2/c1-16(2)8-7-14-11(17)12(18)15-10-5-3-9(13)4-6-10/h3-6H,7-8H2,1-2H3,(H,14,17)(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8067 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -1.92802	SlogP: -0.9751	Reactive groups: 0

Topological Properties
Globularity: 0.0267757	Sterimol/B1: 2.85686	Sterimol/B2: 2.94222	Sterimol/B3: 3.51298
Sterimol/B4: 4.54677	Sterimol/L: 17.2287

Surface and Volume Properties
Accessible surface: 497.938	Positive charged surface: 348.971	Negative charged surface: 148.967	Volume: 245.375
Hydrophobic surface: 345.816	Hydrophilic surface: 152.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00707951
CHEMBRIDGE-ZINC02351705