MMsINC Database Search


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MMsINC code: MMs02915831

Type: Neutral
Formula: C₁₃H₁₃F₂N₃O

SMILES:

FC(F)n1nccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C13H13F2N3O/c14-13(15)18-11(7-9-17-18)12(19)16-8-6-10-4-2-1-3-5-10/h1-5,7,9,13H,6,8H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.375 kcal/mol

Physical Properties
Molecular Weight: 265.263 g/mol	logS: -1.92722	SlogP: 2.34617	Reactive groups: 0

Topological Properties
Globularity: 0.0610404	Sterimol/B1: 3.46121	Sterimol/B2: 3.56107	Sterimol/B3: 3.78819
Sterimol/B4: 4.53365	Sterimol/L: 15.3472

Surface and Volume Properties
Accessible surface: 486.394	Positive charged surface: 274.184	Negative charged surface: 212.21	Volume: 238.875
Hydrophobic surface: 352.366	Hydrophilic surface: 134.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.