MMsINC Database Search


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MMsINC code: MMs02093983

Type: Neutral
Formula: C₁₅H₁₃F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(Nc2nccc(N(C)C)c2C#N)cc1

InChI:

InChI=1/C15H13F3N4O/c1-22(2)13-7-8-20-14(12(13)9-19)21-10-3-5-11(6-4-10)23-15(16,17)18/h3-8H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.532 kcal/mol

Physical Properties
Molecular Weight: 322.29 g/mol	logS: -3.52599	SlogP: 4.08138	Reactive groups: 0

Topological Properties
Globularity: 0.0464853	Sterimol/B1: 2.23921	Sterimol/B2: 4.09824	Sterimol/B3: 4.70669
Sterimol/B4: 5.13136	Sterimol/L: 16.4987

Surface and Volume Properties
Accessible surface: 535.841	Positive charged surface: 309.041	Negative charged surface: 226.8	Volume: 276.875
Hydrophobic surface: 333.754	Hydrophilic surface: 202.087

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.