MMsINC Database Search


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MMsINC code: MMs02163907

Type: Neutral
Formula: C₁₇H₁₁Cl₂N₃O₄

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H11Cl2N3O4/c1-9-14(16(21-26-9)15-10(18)5-4-6-11(15)19)17(23)20-12-7-2-3-8-13(12)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)=112.424 kcal/mol

Physical Properties
Molecular Weight: 392.198 g/mol	logS: -6.9686	SlogP: 5.11732	Reactive groups: 0

Topological Properties
Globularity: 0.206189	Sterimol/B1: 2.39046	Sterimol/B2: 3.93882	Sterimol/B3: 5.09843
Sterimol/B4: 9.86496	Sterimol/L: 12.7693

Surface and Volume Properties
Accessible surface: 562.434	Positive charged surface: 217.022	Negative charged surface: 345.412	Volume: 317.75
Hydrophobic surface: 469.541	Hydrophilic surface: 92.893

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.