MMsINC Database Search


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MMsINC code: MMs02612854

Type: Neutral
Formula: C₁₄H₉F₃N₄

SMILES:

FC(F)(F)c1ncc(cc1)-c1n[nH]cc1-c1ccncc1

InChI:

InChI=1/C14H9F3N4/c15-14(16,17)12-2-1-10(7-19-12)13-11(8-20-21-13)9-3-5-18-6-4-9/h1-8H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7675 kcal/mol

Physical Properties
Molecular Weight: 290.248 g/mol	logS: -3.33567	SlogP: 3.864	Reactive groups: 0

Topological Properties
Globularity: 0.0866244	Sterimol/B1: 2.95579	Sterimol/B2: 3.47294	Sterimol/B3: 3.7358
Sterimol/B4: 6.61922	Sterimol/L: 12.132

Surface and Volume Properties
Accessible surface: 468.815	Positive charged surface: 246.192	Negative charged surface: 222.623	Volume: 240
Hydrophobic surface: 248.988	Hydrophilic surface: 219.827

Pharmacophoric Properties
Hydrogen bond donors: 2	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.