MMsINC Database Search


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MMsINC code: MMs00653312

Type: Neutral
Formula: C₁₈H₁₃ClFN₃O₄

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)Nc1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C18H13ClFN3O4/c1-9-13(7-4-8-14(9)23(25)26)21-18(24)15-10(2)27-22-17(15)16-11(19)5-3-6-12(16)20/h3-8H,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.546 kcal/mol

Physical Properties
Molecular Weight: 389.77 g/mol	logS: -6.68976	SlogP: 4.91144	Reactive groups: 0

Topological Properties
Globularity: 0.203631	Sterimol/B1: 2.51072	Sterimol/B2: 4.64338	Sterimol/B3: 6.06985
Sterimol/B4: 7.58594	Sterimol/L: 13.5451

Surface and Volume Properties
Accessible surface: 583.8	Positive charged surface: 236.375	Negative charged surface: 347.425	Volume: 323.125
Hydrophobic surface: 471.265	Hydrophilic surface: 112.535

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.