MMsINC Database Search


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MMsINC code: MMs00669062

Type: Neutral
Formula: C₁₉H₁₂Cl₂N₂O₄

SMILES:

Clc1cc(Cl)ccc1Oc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C19H12Cl2N2O4/c20-12-5-10-18(16(21)11-12)27-14-8-6-13(7-9-14)22-19(24)15-3-1-2-4-17(15)23(25)26/h1-11H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.409 kcal/mol

Physical Properties
Molecular Weight: 403.221 g/mol	logS: -7.39639	SlogP: 5.9462	Reactive groups: 0

Topological Properties
Globularity: 0.0372358	Sterimol/B1: 3.2655	Sterimol/B2: 3.671	Sterimol/B3: 3.88784
Sterimol/B4: 6.42535	Sterimol/L: 18.5879

Surface and Volume Properties
Accessible surface: 631.727	Positive charged surface: 248.13	Negative charged surface: 383.597	Volume: 334.5
Hydrophobic surface: 531.8	Hydrophilic surface: 99.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.