MMsINC Database Search


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MMsINC code: MMs00155931

Type: Neutral
Formula: C₁₇H₁₁ClFN₃O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc([N+](=O)[O-])c(F)cc1

InChI:

InChI=1/C17H11ClFN3O4/c1-9-15(16(21-26-9)11-4-2-3-5-12(11)18)17(23)20-10-6-7-13(19)14(8-10)22(24)25/h2-8H,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8965 kcal/mol

Physical Properties
Molecular Weight: 375.743 g/mol	logS: -6.52929	SlogP: 4.60302	Reactive groups: 0

Topological Properties
Globularity: 0.139642	Sterimol/B1: 2.40432	Sterimol/B2: 3.67582	Sterimol/B3: 4.00411
Sterimol/B4: 9.71068	Sterimol/L: 14.47

Surface and Volume Properties
Accessible surface: 573.37	Positive charged surface: 224.52	Negative charged surface: 348.85	Volume: 304.875
Hydrophobic surface: 444.614	Hydrophilic surface: 128.756

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.