MMsINC Database Search


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MMsINC code: MMs01606890

Type: Tautomer
Formula: C₁₉H₁₇Cl₂N₃O₃

SMILES:

Clc1cc(ccc1Cl)C(NC(=O)COC(=O)c1nc2n(c1)C=CC(=C2)C)C

InChI:

InChI=1/C19H17Cl2N3O3/c1-11-5-6-24-9-16(23-17(24)7-11)19(26)27-10-18(25)22-12(2)13-3-4-14(20)15(21)8-13/h3-9,12H,10H2,1-2H3,(H,22,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3566 kcal/mol

Physical Properties
Molecular Weight: 406.269 g/mol	logS: -5.21703	SlogP: 4.2072	Reactive groups: 0

Topological Properties
Globularity: 0.0263657	Sterimol/B1: 2.10481	Sterimol/B2: 3.46314	Sterimol/B3: 4.21885
Sterimol/B4: 6.69434	Sterimol/L: 21.9118

Surface and Volume Properties
Accessible surface: 682.891	Positive charged surface: 327.756	Negative charged surface: 355.136	Volume: 355.625
Hydrophobic surface: 543.338	Hydrophilic surface: 139.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01606889
ENAMINE-ZINC05271810