MMsINC Database Search


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MMsINC code: MMs00805521

Type: Neutral
Formula: C₁₆H₁₁F₃N₄O

SMILES:

FC(F)(F)c1ccccc1NC(=O)c1ncn(n1)-c1ccccc1

InChI:

InChI=1/C16H11F3N4O/c17-16(18,19)12-8-4-5-9-13(12)21-15(24)14-20-10-23(22-14)11-6-2-1-3-7-11/h1-10H,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.608 kcal/mol

Physical Properties
Molecular Weight: 332.285 g/mol	logS: -4.55961	SlogP: 3.8499	Reactive groups: 0

Topological Properties
Globularity: 0.0111844	Sterimol/B1: 2.70527	Sterimol/B2: 2.90009	Sterimol/B3: 4.04307
Sterimol/B4: 4.78613	Sterimol/L: 17.4174

Surface and Volume Properties
Accessible surface: 536.856	Positive charged surface: 234.804	Negative charged surface: 302.052	Volume: 277.25
Hydrophobic surface: 375.553	Hydrophilic surface: 161.303

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.