MMsINC Database Search


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MMsINC code: MMs00194541

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₄

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C18H13Cl2N3O4/c1-9-6-7-11(23(25)26)8-14(9)21-18(24)15-10(2)27-22-17(15)16-12(19)4-3-5-13(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)=112.004 kcal/mol

Physical Properties
Molecular Weight: 406.225 g/mol	logS: -7.12907	SlogP: 5.42574	Reactive groups: 0

Topological Properties
Globularity: 0.265773	Sterimol/B1: 2.37761	Sterimol/B2: 4.6462	Sterimol/B3: 6.67025
Sterimol/B4: 7.241	Sterimol/L: 12.6954

Surface and Volume Properties
Accessible surface: 590.948	Positive charged surface: 228.889	Negative charged surface: 362.059	Volume: 335.125
Hydrophobic surface: 476.613	Hydrophilic surface: 114.335

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.