MMsINC Database Search


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MMsINC code: MMs00806239

Type: Neutral
Formula: C₁₆H₁₁F₃N₄O

SMILES:

FC(F)(F)c1cc(NC(=O)c2ncn(n2)-c2ccccc2)ccc1

InChI:

InChI=1/C16H11F3N4O/c17-16(18,19)11-5-4-6-12(9-11)21-15(24)14-20-10-23(22-14)13-7-2-1-3-8-13/h1-10H,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.446 kcal/mol

Physical Properties
Molecular Weight: 332.285 g/mol	logS: -4.55961	SlogP: 3.8499	Reactive groups: 0

Topological Properties
Globularity: 0.0145646	Sterimol/B1: 3.11762	Sterimol/B2: 3.11787	Sterimol/B3: 3.90922
Sterimol/B4: 4.52193	Sterimol/L: 18.4969

Surface and Volume Properties
Accessible surface: 546.727	Positive charged surface: 239.61	Negative charged surface: 307.117	Volume: 277
Hydrophobic surface: 360.633	Hydrophilic surface: 186.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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.