MMsINC Database Search


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MMsINC code: MMs00112665

Type: Neutral
Formula: C₁₆H₁₁F₃N₄O₂

SMILES:

FC(F)(F)c1cc(NC=2N=C3N(C=CC=C3)C(=O)C=2\C=N\O)ccc1

InChI:

InChI=1/C16H11F3N4O2/c17-16(18,19)10-4-3-5-11(8-10)21-14-12(9-20-25)15(24)23-7-2-1-6-13(23)22-14/h1-9,21,25H/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3229 kcal/mol

Physical Properties
Molecular Weight: 348.284 g/mol	logS: -4.34731	SlogP: 3.4246	Reactive groups: 0

Topological Properties
Globularity: 0.041724	Sterimol/B1: 2.55853	Sterimol/B2: 3.3599	Sterimol/B3: 3.65641
Sterimol/B4: 10.0773	Sterimol/L: 14.7085

Surface and Volume Properties
Accessible surface: 538.947	Positive charged surface: 253.574	Negative charged surface: 285.373	Volume: 283.875
Hydrophobic surface: 284.728	Hydrophilic surface: 254.219

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.