MMsINC Database Search


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MMsINC code: MMs00068945

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1OC(C)c1onc(n1)-c1ccncc1

InChI:

InChI=1/C15H11Cl2N3O2/c1-9(21-13-3-2-11(16)8-12(13)17)15-19-14(20-22-15)10-4-6-18-7-5-10/h2-9H,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5693 kcal/mol

Physical Properties
Molecular Weight: 336.178 g/mol	logS: -5.53966	SlogP: 4.6739	Reactive groups: 0

Topological Properties
Globularity: 0.076946	Sterimol/B1: 2.03408	Sterimol/B2: 3.59179	Sterimol/B3: 5.41266
Sterimol/B4: 5.86798	Sterimol/L: 17.6872

Surface and Volume Properties
Accessible surface: 560.068	Positive charged surface: 268.892	Negative charged surface: 291.176	Volume: 282.75
Hydrophobic surface: 471.943	Hydrophilic surface: 88.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.