MMsINC Database Search


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MMsINC code: MMs03107812

Type: Neutral
Formula: C₁₇H₁₃F₃N₄

SMILES:

FC(F)(F)c1ccccc1-c1cncnc1NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9988 kcal/mol

Physical Properties
Molecular Weight: 330.313 g/mol	logS: -4.38815	SlogP: 4.7474	Reactive groups: 0

Topological Properties
Globularity: 0.213549	Sterimol/B1: 2.39659	Sterimol/B2: 3.29005	Sterimol/B3: 6.10621
Sterimol/B4: 8.75325	Sterimol/L: 12.7435

Surface and Volume Properties
Accessible surface: 534.528	Positive charged surface: 327.79	Negative charged surface: 206.2	Volume: 289.25
Hydrophobic surface: 376.123	Hydrophilic surface: 158.405

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.