MMsINC Database Search


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MMsINC code: MMs00362642

Type: Neutral
Formula: C₁₃H₁₀FN₃O₂

SMILES:

Fc1ccc(cc1)\C=N\Nc1ncccc1C(O)=O

InChI:

InChI=1/C13H10FN3O2/c14-10-5-3-9(4-6-10)8-16-17-12-11(13(18)19)2-1-7-15-12/h1-8H,(H,15,17)(H,18,19)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5504 kcal/mol

Physical Properties
Molecular Weight: 259.24 g/mol	logS: -2.32441	SlogP: 2.3649	Reactive groups: 0

Topological Properties
Globularity: 0.000732141	Sterimol/B1: 2.16415	Sterimol/B2: 2.21488	Sterimol/B3: 2.96941
Sterimol/B4: 6.44834	Sterimol/L: 14.9934

Surface and Volume Properties
Accessible surface: 478.552	Positive charged surface: 283.388	Negative charged surface: 195.164	Volume: 229.625
Hydrophobic surface: 339.032	Hydrophilic surface: 139.52

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00362643
ASINEX-ZINC04713193