MMsINC Database Search


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MMsINC code: MMs02610795

Type: Neutral
Formula: C₂₁H₁₄F₃N₅O

SMILES:

FC(F)(F)Oc1ccc(Nc2nc(nc(c2)-c2ccncc2)-c2ccncc2)cc1

InChI:

InChI=1/C21H14F3N5O/c22-21(23,24)30-17-3-1-16(2-4-17)27-19-13-18(14-5-9-25-10-6-14)28-20(29-19)15-7-11-26-12-8-15/h1-13H,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5169 kcal/mol

Physical Properties
Molecular Weight: 409.371 g/mol	logS: -5.97321	SlogP: 5.6627	Reactive groups: 0

Topological Properties
Globularity: 0.0157031	Sterimol/B1: 2.20252	Sterimol/B2: 3.92799	Sterimol/B3: 5.13624
Sterimol/B4: 7.3791	Sterimol/L: 18.4131

Surface and Volume Properties
Accessible surface: 620.604	Positive charged surface: 346.226	Negative charged surface: 265.773	Volume: 352.5
Hydrophobic surface: 420.402	Hydrophilic surface: 200.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.