MMsINC Database Search


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MMsINC code: MMs02613553

Type: Neutral
Formula: C₂₁H₁₄F₃N₅O

SMILES:

FC(F)(F)Oc1ccc(Nc2nc(nc(c2)-c2ncccc2)-c2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.234 kcal/mol

Physical Properties
Molecular Weight: 409.371 g/mol	logS: -5.91081	SlogP: 5.6627	Reactive groups: 0

Topological Properties
Globularity: 0.0206755	Sterimol/B1: 3.15084	Sterimol/B2: 3.28757	Sterimol/B3: 5.42832
Sterimol/B4: 7.25147	Sterimol/L: 18.584

Surface and Volume Properties
Accessible surface: 633.019	Positive charged surface: 340.586	Negative charged surface: 292.433	Volume: 349.625
Hydrophobic surface: 441.925	Hydrophilic surface: 191.094

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.