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MMsINC code: MMs00810225

Type: Neutral
Formula: C₁₆H₁₅Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1OCCCC(O\N=C(/N)\c1ccncc1)=O

InChI:

InChI=1/C16H15Cl2N3O3/c17-12-3-4-14(13(18)10-12)23-9-1-2-15(22)24-21-16(19)11-5-7-20-8-6-11/h3-8,10H,1-2,9H2,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7946 kcal/mol

Physical Properties
Molecular Weight: 368.22 g/mol	logS: -4.29918	SlogP: 3.4111	Reactive groups: 0

Topological Properties
Globularity: 0.00419959	Sterimol/B1: 2.37495	Sterimol/B2: 2.37578	Sterimol/B3: 2.77946
Sterimol/B4: 6.45139	Sterimol/L: 21.8549

Surface and Volume Properties
Accessible surface: 629.736	Positive charged surface: 351.121	Negative charged surface: 278.615	Volume: 318
Hydrophobic surface: 508.619	Hydrophilic surface: 121.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.