MMsINC Database Search


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MMsINC code: MMs02113119

Type: Neutral
Formula: C₁₆H₁₂FN₃O₂

SMILES:

Fc1ccc(Oc2nc(ncc2OC)-c2ncccc2)cc1

InChI:

InChI=1/C16H12FN3O2/c1-21-14-10-19-15(13-4-2-3-9-18-13)20-16(14)22-12-7-5-11(17)6-8-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.382 kcal/mol

Physical Properties
Molecular Weight: 297.289 g/mol	logS: -4.12339	SlogP: 3.4786	Reactive groups: 0

Topological Properties
Globularity: 0.0875517	Sterimol/B1: 2.0444	Sterimol/B2: 3.56625	Sterimol/B3: 3.56739
Sterimol/B4: 10.3505	Sterimol/L: 13.7622

Surface and Volume Properties
Accessible surface: 534.472	Positive charged surface: 355.738	Negative charged surface: 178.734	Volume: 269.375
Hydrophobic surface: 488.93	Hydrophilic surface: 45.542

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.