MMsINC Database Search


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MMsINC code: MMs00362563

Type: Neutral
Formula: C₁₇H₁₂F₃N₅

SMILES:

FC(F)(F)c1nc(nc(N\N=C\c2cccnc2)c1)-c1ccccc1

InChI:

InChI=1/C17H12F3N5/c18-17(19,20)14-9-15(25-22-11-12-5-4-8-21-10-12)24-16(23-14)13-6-2-1-3-7-13/h1-11H,(H,23,24,25)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4095 kcal/mol

Physical Properties
Molecular Weight: 343.312 g/mol	logS: -4.85802	SlogP: 4.3149	Reactive groups: 0

Topological Properties
Globularity: 0.00481376	Sterimol/B1: 2.52805	Sterimol/B2: 2.57569	Sterimol/B3: 2.69231
Sterimol/B4: 9.72391	Sterimol/L: 15.6931

Surface and Volume Properties
Accessible surface: 574.215	Positive charged surface: 295.792	Negative charged surface: 272.888	Volume: 297.5
Hydrophobic surface: 381.954	Hydrophilic surface: 192.261

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.