MMsINC Database Search


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MMsINC code: MMs00773509

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₄

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C18H13Cl2N3O4/c1-9-6-7-13(14(8-9)23(25)26)21-18(24)15-10(2)27-22-17(15)16-11(19)4-3-5-12(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)=114.585 kcal/mol

Physical Properties
Molecular Weight: 406.225 g/mol	logS: -7.44252	SlogP: 5.42574	Reactive groups: 0

Topological Properties
Globularity: 0.152263	Sterimol/B1: 4.39253	Sterimol/B2: 4.78783	Sterimol/B3: 5.42547
Sterimol/B4: 7.08299	Sterimol/L: 13.9222

Surface and Volume Properties
Accessible surface: 587.885	Positive charged surface: 240.176	Negative charged surface: 347.709	Volume: 333.75
Hydrophobic surface: 495.09	Hydrophilic surface: 92.795

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.