MMsINC Database Search


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MMsINC code: MMs01084196

Type: Neutral
Formula: C₁₄H₉Cl₂F₃N₂O₂

SMILES:

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

InChI:

InChI=1/C14H9Cl2F3N2O2/c15-10-5-4-9(13(16)6-10)8-20(14(17,18)19)11-2-1-3-12(7-11)21(22)23/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.076 kcal/mol

Physical Properties
Molecular Weight: 365.138 g/mol	logS: -6.47795	SlogP: 6.1143	Reactive groups: 0

Topological Properties
Globularity: 0.15109	Sterimol/B1: 2.65968	Sterimol/B2: 2.78976	Sterimol/B3: 5.20841
Sterimol/B4: 6.30506	Sterimol/L: 14.7507

Surface and Volume Properties
Accessible surface: 498.713	Positive charged surface: 152.057	Negative charged surface: 346.655	Volume: 272.875
Hydrophobic surface: 329.762	Hydrophilic surface: 168.951

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.