MMsINC Database Search


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MMsINC code: MMs02129894

Type: Neutral
Formula: C₁₂H₁₁Cl₂N₃O

SMILES:

Clc1cccc(Cl)c1Cc1c(nc(nc1O)N)C

InChI:

InChI=1/C12H11Cl2N3O/c1-6-7(11(18)17-12(15)16-6)5-8-9(13)3-2-4-10(8)14/h2-4H,5H2,1H3,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.028 kcal/mol

Physical Properties
Molecular Weight: 284.146 g/mol	logS: -4.14457	SlogP: 2.97039	Reactive groups: 0

Topological Properties
Globularity: 0.188332	Sterimol/B1: 2.31357	Sterimol/B2: 3.25095	Sterimol/B3: 3.75392
Sterimol/B4: 7.24486	Sterimol/L: 12.3354

Surface and Volume Properties
Accessible surface: 434.826	Positive charged surface: 240.77	Negative charged surface: 194.056	Volume: 235.75
Hydrophobic surface: 287.179	Hydrophilic surface: 147.647

Pharmacophoric Properties
Hydrogen bond donors: 2	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.