MMsINC Database Search


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MMsINC code: MMs00093429

Type: Neutral
Formula: C₁₇H₁₃F₃N₄

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1)NCc1cccnc1

InChI:

InChI=1/C17H13F3N4/c18-17(19,20)15-9-14(13-6-2-1-3-7-13)23-16(24-15)22-11-12-5-4-8-21-10-12/h1-10H,11H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5745 kcal/mol

Physical Properties
Molecular Weight: 330.313 g/mol	logS: -4.80035	SlogP: 4.7474	Reactive groups: 0

Topological Properties
Globularity: 0.0393798	Sterimol/B1: 3.09823	Sterimol/B2: 3.48328	Sterimol/B3: 3.75352
Sterimol/B4: 8.28394	Sterimol/L: 16.6388

Surface and Volume Properties
Accessible surface: 570.569	Positive charged surface: 299.171	Negative charged surface: 265.863	Volume: 286.125
Hydrophobic surface: 401.041	Hydrophilic surface: 169.528

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.