MMsINC Database Search


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MMsINC code: MMs00967925

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃O₂

SMILES:

ClC=1C=Cc2n(C=1)c(Nc1cc3OCOc3cc1)c(n2)-c1cc(Cl)ccc1

InChI:

InChI=1/C20H13Cl2N3O2/c21-13-3-1-2-12(8-13)19-20(25-10-14(22)4-7-18(25)24-19)23-15-5-6-16-17(9-15)27-11-26-16/h1-10,23H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.559 kcal/mol

Physical Properties
Molecular Weight: 398.249 g/mol	logS: -6.4627	SlogP: 5.8487	Reactive groups: 0

Topological Properties
Globularity: 0.0781711	Sterimol/B1: 3.49667	Sterimol/B2: 3.96861	Sterimol/B3: 4.17953
Sterimol/B4: 10.1048	Sterimol/L: 14.878

Surface and Volume Properties
Accessible surface: 604.244	Positive charged surface: 287.968	Negative charged surface: 316.276	Volume: 341.375
Hydrophobic surface: 520.158	Hydrophilic surface: 84.086

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.