MMsINC Database Search


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MMsINC code: MMs03001684

Type: Neutral
Formula: C₁₅H₁₀F₃N₃O

SMILES:

FC(F)(F)c1[nH]c2cc(\N=C\c3ccccc3O)ccc2n1

InChI:

InChI=1/C15H10F3N3O/c16-15(17,18)14-20-11-6-5-10(7-12(11)21-14)19-8-9-3-1-2-4-13(9)22/h1-8,22H,(H,20,21)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1279 kcal/mol

Physical Properties
Molecular Weight: 305.259 g/mol	logS: -4.25574	SlogP: 4.3494	Reactive groups: 0

Topological Properties
Globularity: 0.0291332	Sterimol/B1: 2.43361	Sterimol/B2: 3.49854	Sterimol/B3: 3.73781
Sterimol/B4: 4.58232	Sterimol/L: 17.0147

Surface and Volume Properties
Accessible surface: 518.255	Positive charged surface: 248.332	Negative charged surface: 269.923	Volume: 253.625
Hydrophobic surface: 309.459	Hydrophilic surface: 208.796

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.