MMsINC Database Search


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MMsINC code: MMs02097013

Type: Neutral
Formula: C₁₉H₁₅F₃N₄O

SMILES:

FC(F)(F)c1nc(ncc1C(=O)NCc1ccc(cc1)C)-c1ncccc1

InChI:

InChI=1/C19H15F3N4O/c1-12-5-7-13(8-6-12)10-25-18(27)14-11-24-17(15-4-2-3-9-23-15)26-16(14)19(20,21)22/h2-9,11H,10H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4468 kcal/mol

Physical Properties
Molecular Weight: 372.35 g/mol	logS: -5.28148	SlogP: 4.37372	Reactive groups: 0

Topological Properties
Globularity: 0.0323716	Sterimol/B1: 3.11181	Sterimol/B2: 3.56075	Sterimol/B3: 3.7514
Sterimol/B4: 7.59581	Sterimol/L: 19.0186

Surface and Volume Properties
Accessible surface: 622.551	Positive charged surface: 354.326	Negative charged surface: 268.225	Volume: 324.625
Hydrophobic surface: 455.621	Hydrophilic surface: 166.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.