MMsINC Database Search


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MMsINC code: MMs03801743

Type: Neutral
Formula: C₁₇H₈ClF₃N₂O₄

SMILES:

Clc1cc2c(NC(OC2(C#Cc2ccccc2[N+](=O)[O-])C(F)(F)F)=O)cc1

InChI:

InChI=1/C17H8ClF3N2O4/c18-11-5-6-13-12(9-11)16(17(19,20)21,27-15(24)22-13)8-7-10-3-1-2-4-14(10)23(25)26/h1-6,9H,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.937 kcal/mol

Physical Properties
Molecular Weight: 396.708 g/mol	logS: -7.08984	SlogP: 5.35101	Reactive groups: 0

Topological Properties
Globularity: 0.0641982	Sterimol/B1: 2.80986	Sterimol/B2: 4.10923	Sterimol/B3: 4.47688
Sterimol/B4: 7.00788	Sterimol/L: 14.5184

Surface and Volume Properties
Accessible surface: 552.661	Positive charged surface: 180.806	Negative charged surface: 371.855	Volume: 299.25
Hydrophobic surface: 327.156	Hydrophilic surface: 225.505

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

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Ions/Tautomers related molecules: no related molecules available.