MMsINC Database Search


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MMsINC code: MMs02163301

Type: Neutral
Formula: C₁₆H₁₄F₆N₄O

SMILES:

FC(F)(F)c1cccnc1NCCNC(=O)c1ccc(nc1C)C(F)(F)F

InChI:

InChI=1/C16H14F6N4O/c1-9-10(4-5-12(26-9)16(20,21)22)14(27)25-8-7-24-13-11(15(17,18)19)3-2-6-23-13/h2-6H,7-8H2,1H3,(H,23,24)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3067 kcal/mol

Physical Properties
Molecular Weight: 392.303 g/mol	logS: -3.4962	SlogP: 4.28752	Reactive groups: 0

Topological Properties
Globularity: 0.0113102	Sterimol/B1: 1.969	Sterimol/B2: 2.71105	Sterimol/B3: 2.85475
Sterimol/B4: 7.53029	Sterimol/L: 18.4411

Surface and Volume Properties
Accessible surface: 602.354	Positive charged surface: 291.059	Negative charged surface: 311.295	Volume: 308
Hydrophobic surface: 342.248	Hydrophilic surface: 260.106

Pharmacophoric Properties
Hydrogen bond donors: 2	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.