MMsINC Database Search


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MMsINC code: MMs01716491

Type: Neutral
Formula: C₁₈H₁₅Cl₂N₃O₄

SMILES:

Clc1cc(Cl)cc2c1ncnc2OCC(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H15Cl2N3O4/c1-25-14-4-3-11(7-15(14)26-2)23-16(24)8-27-18-12-5-10(19)6-13(20)17(12)21-9-22-18/h3-7,9H,8H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.517 kcal/mol

Physical Properties
Molecular Weight: 408.241 g/mol	logS: -6.06183	SlogP: 3.9713	Reactive groups: 0

Topological Properties
Globularity: 0.0218887	Sterimol/B1: 2.53399	Sterimol/B2: 3.02258	Sterimol/B3: 3.7781
Sterimol/B4: 7.74294	Sterimol/L: 19.3458

Surface and Volume Properties
Accessible surface: 654.077	Positive charged surface: 397.66	Negative charged surface: 251.011	Volume: 342.5
Hydrophobic surface: 523.439	Hydrophilic surface: 130.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.