MMsINC Database Search


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MMsINC code: MMs03028489

Type: Neutral
Formula: C₂₁H₁₆F₃N₃O

SMILES:

Fc1cccc(OC)c1-c1nc2c(n1Cc1c(F)cccc1F)cccc2N

InChI:

InChI=1/C21H16F3N3O/c1-28-18-10-3-7-15(24)19(18)21-26-20-16(25)8-4-9-17(20)27(21)11-12-13(22)5-2-6-14(12)23/h2-10H,11,25H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6891 kcal/mol

Physical Properties
Molecular Weight: 383.373 g/mol	logS: -6.80835	SlogP: 5.0261	Reactive groups: 0

Topological Properties
Globularity: 0.287268	Sterimol/B1: 2.39899	Sterimol/B2: 3.83678	Sterimol/B3: 7.16874
Sterimol/B4: 8.23221	Sterimol/L: 13.7405

Surface and Volume Properties
Accessible surface: 580.516	Positive charged surface: 362.737	Negative charged surface: 217.779	Volume: 337.75
Hydrophobic surface: 496.063	Hydrophilic surface: 84.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.