MMsINC Database Search


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MMsINC code: MMs02148676

Type: Neutral
Formula: C₁₉H₁₅F₃N₄O₂

SMILES:

FC(F)(F)c1n(ncc1C(=O)NNC(=O)Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H15F3N4O2/c20-19(21,22)17-15(12-23-26(17)14-9-5-2-6-10-14)18(28)25-24-16(27)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.322 kcal/mol

Physical Properties
Molecular Weight: 388.349 g/mol	logS: -5.00825	SlogP: 3.20627	Reactive groups: 0

Topological Properties
Globularity: 0.0269217	Sterimol/B1: 2.88055	Sterimol/B2: 3.53457	Sterimol/B3: 3.92315
Sterimol/B4: 5.26349	Sterimol/L: 20.6901

Surface and Volume Properties
Accessible surface: 622.344	Positive charged surface: 314.486	Negative charged surface: 307.859	Volume: 330.625
Hydrophobic surface: 441.597	Hydrophilic surface: 180.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.