MMsINC Database Search


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MMsINC code: MMs01224234

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(NC(=O)CN2C=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C17H12F3N3O2/c18-17(19,20)11-5-7-12(8-6-11)22-15(24)9-23-10-21-14-4-2-1-3-13(14)16(23)25/h1-8,10H,9H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8186 kcal/mol

Physical Properties
Molecular Weight: 347.296 g/mol	logS: -5.03472	SlogP: 3.7712	Reactive groups: 0

Topological Properties
Globularity: 0.0780215	Sterimol/B1: 2.79543	Sterimol/B2: 3.18031	Sterimol/B3: 5.1331
Sterimol/B4: 5.70746	Sterimol/L: 17.0753

Surface and Volume Properties
Accessible surface: 554.988	Positive charged surface: 268.775	Negative charged surface: 286.213	Volume: 289.25
Hydrophobic surface: 345.189	Hydrophilic surface: 209.799

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.