MMsINC Database Search


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MMsINC code: MMs02788690

Type: Neutral
Formula: C₁₉H₁₂FN₃O₄

SMILES:

Fc1cc(ccc1)C(O\N=C(\c1ccc([N+](=O)[O-])cc1)/c1ccncc1)=O

InChI:

InChI=1/C19H12FN3O4/c20-16-3-1-2-15(12-16)19(24)27-22-18(14-8-10-21-11-9-14)13-4-6-17(7-5-13)23(25)26/h1-12H/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.481 kcal/mol

Physical Properties
Molecular Weight: 365.32 g/mol	logS: -5.57599	SlogP: 3.7383	Reactive groups: 0

Topological Properties
Globularity: 0.0131756	Sterimol/B1: 2.71008	Sterimol/B2: 2.83873	Sterimol/B3: 2.84226
Sterimol/B4: 7.85003	Sterimol/L: 17.8867

Surface and Volume Properties
Accessible surface: 576.809	Positive charged surface: 277.092	Negative charged surface: 299.717	Volume: 310.5
Hydrophobic surface: 426.917	Hydrophilic surface: 149.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.