MMsINC Database Search


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MMsINC code: MMs01382951

Type: Neutral
Formula: C₁₇H₁₁Cl₂N₃O₄

SMILES:

Clc1cc(Cl)cc2c1ncnc2OCC(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C17H11Cl2N3O4/c18-9-3-11-16(12(19)4-9)20-7-21-17(11)24-6-15(23)22-10-1-2-13-14(5-10)26-8-25-13/h1-5,7H,6,8H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7958 kcal/mol

Physical Properties
Molecular Weight: 392.198 g/mol	logS: -5.91617	SlogP: 3.6828	Reactive groups: 0

Topological Properties
Globularity: 0.0119664	Sterimol/B1: 2.12236	Sterimol/B2: 3.45092	Sterimol/B3: 5.1974
Sterimol/B4: 5.9178	Sterimol/L: 19.9927

Surface and Volume Properties
Accessible surface: 608.924	Positive charged surface: 325.139	Negative charged surface: 278.48	Volume: 316.875
Hydrophobic surface: 440.491	Hydrophilic surface: 168.433

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.