MMsINC Database Search


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MMsINC code: MMs03004661

Type: Neutral
Formula: C₁₅H₁₅Cl₂N₃O₄

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1NC(=O)NCC(OCC)=O

InChI:

InChI=1/C15H15Cl2N3O4/c1-3-23-11(21)7-18-15(22)19-13-8(2)24-20-14(13)12-9(16)5-4-6-10(12)17/h4-6H,3,7H2,1-2H3,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1717 kcal/mol

Physical Properties
Molecular Weight: 372.208 g/mol	logS: -4.98707	SlogP: 3.64142	Reactive groups: 1

Topological Properties
Globularity: 0.0624349	Sterimol/B1: 3.93148	Sterimol/B2: 4.90115	Sterimol/B3: 5.40483
Sterimol/B4: 6.2658	Sterimol/L: 15.9078

Surface and Volume Properties
Accessible surface: 584.928	Positive charged surface: 313.357	Negative charged surface: 271.571	Volume: 312.625
Hydrophobic surface: 457.563	Hydrophilic surface: 127.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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.