MMsINC Database Search


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MMsINC code: MMs03001412

Type: Neutral
Formula: C₁₄H₈ClF₃N₂O₃

SMILES:

Clc1cc(\C=N\c2cc(ccc2)C(F)(F)F)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C14H8ClF3N2O3/c15-10-4-8(13(21)12(6-10)20(22)23)7-19-11-3-1-2-9(5-11)14(16,17)18/h1-7,21H/b19-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9185 kcal/mol

Physical Properties
Molecular Weight: 344.676 g/mol	logS: -5.52874	SlogP: 5.0347	Reactive groups: 0

Topological Properties
Globularity: 0.0372133	Sterimol/B1: 2.097	Sterimol/B2: 2.97131	Sterimol/B3: 4.39189
Sterimol/B4: 6.52078	Sterimol/L: 15.0409

Surface and Volume Properties
Accessible surface: 521.71	Positive charged surface: 172.543	Negative charged surface: 349.166	Volume: 264
Hydrophobic surface: 298.95	Hydrophilic surface: 222.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.