MMsINC Database Search


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MMsINC code: MMs02609884

Type: Neutral
Formula: C₁₈H₁₅F₃N₄O

SMILES:

FC(F)(F)c1ccc(cc1)-c1nn(cc1-c1ccncc1)C(=O)NCC

InChI:

InChI=1/C18H15F3N4O/c1-2-23-17(26)25-11-15(12-7-9-22-10-8-12)16(24-25)13-3-5-14(6-4-13)18(19,20)21/h3-11H,2H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0813 kcal/mol

Physical Properties
Molecular Weight: 360.339 g/mol	logS: -4.89064	SlogP: 4.52	Reactive groups: 0

Topological Properties
Globularity: 0.0471899	Sterimol/B1: 2.789	Sterimol/B2: 3.43949	Sterimol/B3: 4.20652
Sterimol/B4: 8.19227	Sterimol/L: 15.8713

Surface and Volume Properties
Accessible surface: 590.12	Positive charged surface: 329.245	Negative charged surface: 260.875	Volume: 316.25
Hydrophobic surface: 365.369	Hydrophilic surface: 224.751

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.