MMsINC Database Search


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MMsINC code: MMs02173750

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OC/C(=N/OC(=O)c1ccccc1)/N

InChI:

InChI=1/C15H12Cl2N2O3/c16-11-6-7-13(12(17)8-11)21-9-14(18)19-22-15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.586 kcal/mol

Physical Properties
Molecular Weight: 339.178 g/mol	logS: -5.47363	SlogP: 3.5014	Reactive groups: 0

Topological Properties
Globularity: 0.00232356	Sterimol/B1: 2.3739	Sterimol/B2: 2.3762	Sterimol/B3: 4.56401
Sterimol/B4: 5.25567	Sterimol/L: 19.0979

Surface and Volume Properties
Accessible surface: 566.366	Positive charged surface: 261.179	Negative charged surface: 305.187	Volume: 287.75
Hydrophobic surface: 460.459	Hydrophilic surface: 105.907

Pharmacophoric Properties
Hydrogen bond donors: 1	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.