ACROSORGANICS-ZINC01769175

MMsINC code: MMs00011943

• Type: Tautomer
• Formula: C₅H₂Cl₂N₄
• SMILES: Clc1nc(Cl)nc2[nH]cnc12
• InChI: InChI=1/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)

Potential Energy
Epot(MMFF94)=24.7847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.005 g/mol
• logS: -3.85352
• SlogP: 1.6597
• Reactive groups: 1

Topological Properties

• Globularity: 2.01832e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09933
• Sterimol/B3: 3.92658
• Sterimol/B4: 4.93292
• Sterimol/L: 10.3864

Surface and Volume Properties

• Accessible surface: 323.892
• Positive charged surface: 133.479
• Negative charged surface: 190.413
• Volume: 138.25
• Hydrophobic surface: 223.326
• Hydrophilic surface: 100.566

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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