MMsINC Database Search


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MMsINC code: MMs01527111

Type: Neutral
Formula: C₉H₆ClF₃N₂O₃

SMILES:

ClCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F

InChI:

InChI=1/C9H6ClF3N2O3/c10-4-8(16)14-7-2-1-5(15(17)18)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0485 kcal/mol

Physical Properties
Molecular Weight: 282.605 g/mol	logS: -4.19903	SlogP: 3.1024	Reactive groups: 1

Topological Properties
Globularity: 0.0308992	Sterimol/B1: 2.47937	Sterimol/B2: 2.50848	Sterimol/B3: 2.78767
Sterimol/B4: 6.40358	Sterimol/L: 13.4996

Surface and Volume Properties
Accessible surface: 425.531	Positive charged surface: 123.212	Negative charged surface: 302.319	Volume: 198.125
Hydrophobic surface: 145.14	Hydrophilic surface: 280.391

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.