MMsINC Database Search


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MMsINC code: MMs02198631

Type: Neutral
Formula: C₁₅H₉Cl₂F₃N₂O₃

SMILES:

Clc1cc(Cl)ccc1CN(C(=O)C(F)(F)F)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H9Cl2F3N2O3/c16-10-5-4-9(13(17)6-10)8-21(14(23)15(18,19)20)11-2-1-3-12(7-11)22(24)25/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.733 kcal/mol

Physical Properties
Molecular Weight: 393.148 g/mol	logS: -6.59068	SlogP: 5.6834	Reactive groups: 0

Topological Properties
Globularity: 0.203321	Sterimol/B1: 2.52483	Sterimol/B2: 3.74902	Sterimol/B3: 6.07189
Sterimol/B4: 6.52244	Sterimol/L: 14.756

Surface and Volume Properties
Accessible surface: 521.078	Positive charged surface: 163.525	Negative charged surface: 357.554	Volume: 291.875
Hydrophobic surface: 320.148	Hydrophilic surface: 200.93

Pharmacophoric Properties
Hydrogen bond donors: 0	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.