PUBCHEM-ZINC06499813

MMsINC code: MMs03769252

• Type: Neutral
• Formula: C₆H₃Cl₂N₃
• SMILES: Clc1nc(Cl)cc2[nH]cnc12
• InChI: InChI=1/C6H3Cl2N3/c7-4-1-3-5(6(8)11-4)10-2-9-3/h1-2H,(H,9,10)

Potential Energy
Epot(MMFF94)=30.675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.017 g/mol
• logS: -2.63754
• SlogP: 2.2647
• Reactive groups: 0

Topological Properties

• Globularity: 4.76144e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09989
• Sterimol/B3: 2.56246
• Sterimol/B4: 6.52184
• Sterimol/L: 10.6523

Surface and Volume Properties

• Accessible surface: 328.694
• Positive charged surface: 131.197
• Negative charged surface: 197.496
• Volume: 144.625
• Hydrophobic surface: 249.856
• Hydrophilic surface: 78.838

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