MMsINC Database Search


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MMsINC code: MMs00338639

Type: Neutral
Formula: C₁₄H₁₀F₃N₃O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Nc2ccc(cc2)C)c([N+](=O)[O-])c1

InChI:

InChI=1/C14H10F3N3O4/c1-8-2-4-10(5-3-8)18-13-11(19(21)22)6-9(14(15,16)17)7-12(13)20(23)24/h2-7,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.808 kcal/mol

Physical Properties
Molecular Weight: 341.245 g/mol	logS: -6.11613	SlogP: 4.88532	Reactive groups: 0

Topological Properties
Globularity: 0.163685	Sterimol/B1: 2.35123	Sterimol/B2: 4.70338	Sterimol/B3: 5.34986
Sterimol/B4: 5.59237	Sterimol/L: 14.6282

Surface and Volume Properties
Accessible surface: 507.573	Positive charged surface: 172.758	Negative charged surface: 334.814	Volume: 261.5
Hydrophobic surface: 256.113	Hydrophilic surface: 251.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.