MMsINC Database Search


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MMsINC code: MMs00501887

Type: Neutral
Formula: C₁₅H₁₀F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc3nc[nH]c3cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3799 kcal/mol

Physical Properties
Molecular Weight: 305.259 g/mol	logS: -4.83112	SlogP: 4.1455	Reactive groups: 0

Topological Properties
Globularity: 0.0197528	Sterimol/B1: 2.13109	Sterimol/B2: 2.60063	Sterimol/B3: 3.73896
Sterimol/B4: 6.0944	Sterimol/L: 15.9551

Surface and Volume Properties
Accessible surface: 493.429	Positive charged surface: 236.346	Negative charged surface: 257.083	Volume: 252.375
Hydrophobic surface: 303.03	Hydrophilic surface: 190.399

Pharmacophoric Properties
Hydrogen bond donors: 3	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.