MMsINC Database Search


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MMsINC code: MMs00186341

Type: Neutral
Formula: C₁₉H₁₂FN₃O₄

SMILES:

Fc1ccccc1C(O\N=C(/c1ccc([N+](=O)[O-])cc1)\c1ccncc1)=O

InChI:

InChI=1/C19H12FN3O4/c20-17-4-2-1-3-16(17)19(24)27-22-18(14-9-11-21-12-10-14)13-5-7-15(8-6-13)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)=155.665 kcal/mol

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

Topological Properties
Globularity: 0.0190682	Sterimol/B1: 2.56549	Sterimol/B2: 3.00801	Sterimol/B3: 6.56449
Sterimol/B4: 6.82521	Sterimol/L: 15.7234

Surface and Volume Properties
Accessible surface: 583.118	Positive charged surface: 293.797	Negative charged surface: 289.321	Volume: 312.25
Hydrophobic surface: 435.392	Hydrophilic surface: 147.726

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.