MMsINC Database Search


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MMsINC code: MMs02105962

Type: Neutral
Formula: C₂₁H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)COn1c2cccnc2nc1-c1ccc(OC)cc1

InChI:

InChI=1/C21H16F3N3O2/c1-28-17-9-7-15(8-10-17)20-26-19-18(6-3-11-25-19)27(20)29-13-14-4-2-5-16(12-14)21(22,23)24/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5672 kcal/mol

Physical Properties
Molecular Weight: 399.372 g/mol	logS: -7.37078	SlogP: 5.3324	Reactive groups: 0

Topological Properties
Globularity: 0.0320606	Sterimol/B1: 2.52759	Sterimol/B2: 3.29941	Sterimol/B3: 3.93674
Sterimol/B4: 10.7241	Sterimol/L: 14.6719

Surface and Volume Properties
Accessible surface: 628.714	Positive charged surface: 327.461	Negative charged surface: 301.253	Volume: 348.875
Hydrophobic surface: 459.803	Hydrophilic surface: 168.911

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.