MMsINC Database Search


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MMsINC code: MMs01284126

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₄

SMILES:

Clc1cc(Cl)cc2c1ncnc2OCC(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C18H13Cl2N3O4/c19-11-4-12-17(13(20)5-11)22-8-23-18(12)25-7-16(24)21-6-10-1-2-14-15(3-10)27-9-26-14/h1-5,8H,6-7,9H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4477 kcal/mol

Physical Properties
Molecular Weight: 406.225 g/mol	logS: -5.86021	SlogP: 3.6269	Reactive groups: 0

Topological Properties
Globularity: 0.0323952	Sterimol/B1: 2.58024	Sterimol/B2: 4.8438	Sterimol/B3: 4.99289
Sterimol/B4: 5.87449	Sterimol/L: 20.3223

Surface and Volume Properties
Accessible surface: 648.041	Positive charged surface: 356.313	Negative charged surface: 286.533	Volume: 334.75
Hydrophobic surface: 466.689	Hydrophilic surface: 181.352

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.