MMsINC Database Search


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MMsINC code: MMs01655404

Type: Neutral
Formula: C₁₈H₁₃F₃N₄O₃

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CNC(=O)CN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C18H13F3N4O3/c19-11-5-6-13(17(21)16(11)20)24-14(26)7-22-15(27)8-25-9-23-12-4-2-1-3-10(12)18(25)28/h1-6,9H,7-8H2,(H,22,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2151 kcal/mol

Physical Properties
Molecular Weight: 390.321 g/mol	logS: -5.03568	SlogP: 1.9744	Reactive groups: 0

Topological Properties
Globularity: 0.0371345	Sterimol/B1: 2.2164	Sterimol/B2: 3.2762	Sterimol/B3: 4.52453
Sterimol/B4: 5.23397	Sterimol/L: 20.8592

Surface and Volume Properties
Accessible surface: 618.772	Positive charged surface: 335.099	Negative charged surface: 283.673	Volume: 319
Hydrophobic surface: 458.621	Hydrophilic surface: 160.151

Pharmacophoric Properties
Hydrogen bond donors: 2	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.