MMsINC Database Search


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MMsINC code: MMs00194539

Type: Neutral
Formula: C₁₇H₁₀Cl₂FN₃O₄

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1cc([N+](=O)[O-])ccc1F

InChI:

InChI=1/C17H10Cl2FN3O4/c1-8-14(16(22-27-8)15-10(18)3-2-4-11(15)19)17(24)21-13-7-9(23(25)26)5-6-12(13)20/h2-7H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.892 kcal/mol

Physical Properties
Molecular Weight: 410.188 g/mol	logS: -7.26358	SlogP: 5.25642	Reactive groups: 0

Topological Properties
Globularity: 0.161653	Sterimol/B1: 2.40603	Sterimol/B2: 3.83292	Sterimol/B3: 4.9391
Sterimol/B4: 9.71774	Sterimol/L: 14.1342

Surface and Volume Properties
Accessible surface: 577.629	Positive charged surface: 201.711	Negative charged surface: 375.917	Volume: 319.75
Hydrophobic surface: 458.402	Hydrophilic surface: 119.227

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.