MMsINC Database Search


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MMsINC code: MMs00494635

Type: Neutral
Formula: C₁₇H₁₂FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)N\N=C\c1c2c(nccc2)c(O)cc1

InChI:

InChI=1/C17H12FN3O2/c18-13-6-3-11(4-7-13)17(23)21-20-10-12-5-8-15(22)16-14(12)2-1-9-19-16/h1-10,22H,(H,21,23)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.39 kcal/mol

Physical Properties
Molecular Weight: 309.3 g/mol	logS: -4.05972	SlogP: 2.8434	Reactive groups: 0

Topological Properties
Globularity: 0.00127845	Sterimol/B1: 2.14155	Sterimol/B2: 2.29529	Sterimol/B3: 2.59212
Sterimol/B4: 7.28361	Sterimol/L: 17.4368

Surface and Volume Properties
Accessible surface: 542.308	Positive charged surface: 305.275	Negative charged surface: 231.497	Volume: 277.375
Hydrophobic surface: 403.713	Hydrophilic surface: 138.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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.