MMsINC Database Search


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MMsINC code: MMs02093870

Type: Neutral
Formula: C₁₆H₁₁F₂N₃O₂

SMILES:

Fc1cc(F)ccc1Oc1nc(ncc1OC)-c1ncccc1

InChI:

InChI=1/C16H11F2N3O2/c1-22-14-9-20-15(12-4-2-3-7-19-12)21-16(14)23-13-6-5-10(17)8-11(13)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4153 kcal/mol

Physical Properties
Molecular Weight: 315.279 g/mol	logS: -4.41837	SlogP: 3.6177	Reactive groups: 0

Topological Properties
Globularity: 0.0983919	Sterimol/B1: 2.28484	Sterimol/B2: 3.66191	Sterimol/B3: 3.89416
Sterimol/B4: 9.88752	Sterimol/L: 13.9886

Surface and Volume Properties
Accessible surface: 537.103	Positive charged surface: 343.25	Negative charged surface: 193.853	Volume: 272.75
Hydrophobic surface: 494.117	Hydrophilic surface: 42.986

Pharmacophoric Properties
Hydrogen bond donors: 0	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.