MMsINC Database Search


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MMsINC code: MMs00063154

Type: Neutral
Formula: C₁₇H₁₂FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)N\N=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C17H12FN3O2/c18-13-7-4-12(5-8-13)17(23)21-19-10-14-9-6-11-2-1-3-15(22)16(11)20-14/h1-10,22H,(H,21,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.522 kcal/mol

Physical Properties
Molecular Weight: 309.3 g/mol	logS: -4.21264	SlogP: 2.8434	Reactive groups: 0

Topological Properties
Globularity: 0.000880035	Sterimol/B1: 2.12221	Sterimol/B2: 2.19441	Sterimol/B3: 3.71859
Sterimol/B4: 5.49409	Sterimol/L: 18.6056

Surface and Volume Properties
Accessible surface: 555.622	Positive charged surface: 292.303	Negative charged surface: 257.783	Volume: 278.625
Hydrophobic surface: 407.448	Hydrophilic surface: 148.174

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.