MMsINC Database Search


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MMsINC code: MMs00545579

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])ccc1NCCOc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H15F3N2O3/c20-19(21,22)16-12-14(24(25)26)8-9-17(16)23-10-11-27-18-7-3-5-13-4-1-2-6-15(13)18/h1-9,12,23H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.514 kcal/mol

Physical Properties
Molecular Weight: 376.334 g/mol	logS: -6.75072	SlogP: 5.5692	Reactive groups: 0

Topological Properties
Globularity: 0.0707438	Sterimol/B1: 2.42321	Sterimol/B2: 2.59647	Sterimol/B3: 5.12533
Sterimol/B4: 6.87576	Sterimol/L: 17.4999

Surface and Volume Properties
Accessible surface: 596.206	Positive charged surface: 255.002	Negative charged surface: 330.133	Volume: 320.25
Hydrophobic surface: 418.35	Hydrophilic surface: 177.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.