MMsINC Database Search


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MMsINC code: MMs02115596

Type: Neutral
Formula: C₁₅H₁₀F₃N₃O

SMILES:

FC(F)(F)c1cc(NC=2NC(=O)c3c(N=2)cccc3)ccc1

InChI:

InChI=1/C15H10F3N3O/c16-15(17,18)9-4-3-5-10(8-9)19-14-20-12-7-2-1-6-11(12)13(22)21-14/h1-8H,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2906 kcal/mol

Physical Properties
Molecular Weight: 305.259 g/mol	logS: -4.91308	SlogP: 3.8599	Reactive groups: 0

Topological Properties
Globularity: 0.0477899	Sterimol/B1: 2.57595	Sterimol/B2: 3.30559	Sterimol/B3: 4.02743
Sterimol/B4: 5.9936	Sterimol/L: 13.367

Surface and Volume Properties
Accessible surface: 473.642	Positive charged surface: 215.831	Negative charged surface: 257.811	Volume: 250.75
Hydrophobic surface: 279.026	Hydrophilic surface: 194.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.