MMsINC Database Search


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MMsINC code: MMs01493593

Type: Neutral
Formula: C₂₀H₁₅FN₂O₄

SMILES:

Fc1ccc(NC(=O)C(Oc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1

InChI:

InChI=1/C20H15FN2O4/c21-15-6-8-16(9-7-15)22-20(24)19(14-4-2-1-3-5-14)27-18-12-10-17(11-13-18)23(25)26/h1-13,19H,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.181 kcal/mol

Physical Properties
Molecular Weight: 366.348 g/mol	logS: -6.2848	SlogP: 4.5882	Reactive groups: 0

Topological Properties
Globularity: 0.0892215	Sterimol/B1: 2.54793	Sterimol/B2: 3.56179	Sterimol/B3: 4.29036
Sterimol/B4: 8.94427	Sterimol/L: 17.8203

Surface and Volume Properties
Accessible surface: 614.585	Positive charged surface: 284.69	Negative charged surface: 329.896	Volume: 323.875
Hydrophobic surface: 497.911	Hydrophilic surface: 116.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.