MMsINC Database Search


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MMsINC code: MMs02118498

Type: Ionized
Formula: C₁₂H₁₇F₃N₃O₂+

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCC[NH+](C)C)cc1

InChI:

InChI=1/C12H16F3N3O2/c1-17(2)7-3-6-16-10-5-4-9(12(13,14)15)8-11(10)18(19)20/h4-5,8,16H,3,6-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8426 kcal/mol

Physical Properties
Molecular Weight: 292.281 g/mol	logS: -3.10339	SlogP: 1.8716	Reactive groups: 0

Topological Properties
Globularity: 0.0266858	Sterimol/B1: 2.31111	Sterimol/B2: 3.00303	Sterimol/B3: 3.6626
Sterimol/B4: 6.24993	Sterimol/L: 16.295

Surface and Volume Properties
Accessible surface: 516.879	Positive charged surface: 298.796	Negative charged surface: 218.083	Volume: 256.375
Hydrophobic surface: 276.078	Hydrophilic surface: 240.801

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:

MMs02118497
KEYORGANICS-ZINC04049848