MMsINC Database Search


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MMsINC code: MMs02095883

Type: Neutral
Formula: C₁₆H₁₁F₃N₄O₂

SMILES:

FC(F)(F)Oc1ccc(NC(=O)c2ccc(nc2)-n2ccnc2)cc1

InChI:

InChI=1/C16H11F3N4O2/c17-16(18,19)25-13-4-2-12(3-5-13)22-15(24)11-1-6-14(21-9-11)23-8-7-20-10-23/h1-10H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.287 kcal/mol

Physical Properties
Molecular Weight: 348.284 g/mol	logS: -3.91941	SlogP: 3.8381	Reactive groups: 0

Topological Properties
Globularity: 0.0106326	Sterimol/B1: 2.16484	Sterimol/B2: 2.94061	Sterimol/B3: 3.6169
Sterimol/B4: 4.93981	Sterimol/L: 19.6592

Surface and Volume Properties
Accessible surface: 557.25	Positive charged surface: 292.624	Negative charged surface: 264.627	Volume: 284.75
Hydrophobic surface: 344.9	Hydrophilic surface: 212.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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.