MMsINC Database Search


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MMsINC code: MMs02520483

Type: Neutral
Formula: C₁₅H₁₁F₃N₄O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1occc1)NCc1cccnc1

InChI:

InChI=1/C15H11F3N4O/c16-15(17,18)13-7-11(12-4-2-6-23-12)21-14(22-13)20-9-10-3-1-5-19-8-10/h1-8H,9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.318 kcal/mol

Physical Properties
Molecular Weight: 320.274 g/mol	logS: -4.3678	SlogP: 4.3404	Reactive groups: 0

Topological Properties
Globularity: 0.0465296	Sterimol/B1: 2.53664	Sterimol/B2: 4.34382	Sterimol/B3: 4.69986
Sterimol/B4: 6.83487	Sterimol/L: 16.4492

Surface and Volume Properties
Accessible surface: 543.409	Positive charged surface: 286.76	Negative charged surface: 256.65	Volume: 266.875
Hydrophobic surface: 364.073	Hydrophilic surface: 179.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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.