MMsINC Database Search


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MMsINC code: MMs00523587

Type: Neutral
Formula: C₁₅H₁₀F₃N₃O

SMILES:

FC(F)(F)c1[nH]c2c(n1)c(NC(=O)c1ccccc1)ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0016 kcal/mol

Physical Properties
Molecular Weight: 305.259 g/mol	logS: -4.66294	SlogP: 4.1455	Reactive groups: 0

Topological Properties
Globularity: 0.0237389	Sterimol/B1: 2.6071	Sterimol/B2: 2.85284	Sterimol/B3: 4.09658
Sterimol/B4: 6.57879	Sterimol/L: 14.2378

Surface and Volume Properties
Accessible surface: 505.307	Positive charged surface: 223.155	Negative charged surface: 282.153	Volume: 253.125
Hydrophobic surface: 318.484	Hydrophilic surface: 186.823

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.