MMsINC Database Search


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MMsINC code: MMs02964176

Type: Neutral
Formula: C₁₉H₁₁Cl₂N₃O₄

SMILES:

Clc1cc(Cl)ccc1C(O\N=C(/c1ccc([N+](=O)[O-])cc1)\c1ccncc1)=O

InChI:

InChI=1/C19H11Cl2N3O4/c20-14-3-6-16(17(21)11-14)19(25)28-23-18(13-7-9-22-10-8-13)12-1-4-15(5-2-12)24(26)27/h1-11H/b23-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.083 kcal/mol

Physical Properties
Molecular Weight: 416.22 g/mol	logS: -6.74959	SlogP: 4.906	Reactive groups: 0

Topological Properties
Globularity: 0.0182868	Sterimol/B1: 2.54707	Sterimol/B2: 3.09693	Sterimol/B3: 4.16324
Sterimol/B4: 7.68697	Sterimol/L: 19.0596

Surface and Volume Properties
Accessible surface: 624.186	Positive charged surface: 257.043	Negative charged surface: 367.143	Volume: 341.375
Hydrophobic surface: 486.185	Hydrophilic surface: 138.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.