MMsINC Database Search


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MMsINC code: MMs02118497

Type: Neutral
Formula: C₁₂H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5892 kcal/mol

Physical Properties
Molecular Weight: 291.273 g/mol	logS: -3.12778	SlogP: 3.2887	Reactive groups: 0

Topological Properties
Globularity: 0.0314758	Sterimol/B1: 2.4332	Sterimol/B2: 3.12779	Sterimol/B3: 3.81868
Sterimol/B4: 6.13242	Sterimol/L: 15.9311

Surface and Volume Properties
Accessible surface: 503.31	Positive charged surface: 284.691	Negative charged surface: 218.619	Volume: 248.375
Hydrophobic surface: 318.916	Hydrophilic surface: 184.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02118498
KEYORGANICS-ZINC04049848