NCID-ZINC01768393

MMsINC code: MMs02370531

• Type: Tautomer
• Formula: C₆H₅ClN₄
• SMILES: Clc1nc(c2nc[nH]c2n1)C
• InChI: InChI=1/C6H5ClN4/c1-3-4-5(9-2-8-4)11-6(7)10-3/h2H,1H3,(H,8,9,10,11)

Potential Energy
Epot(MMFF94)=26.7321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.587 g/mol
• logS: -3.12136
• SlogP: 1.31472
• Reactive groups: 1

Topological Properties

• Globularity: 0.025792
• Sterimol/B1: 2.09723
• Sterimol/B2: 2.33227
• Sterimol/B3: 2.51266
• Sterimol/B4: 7.08286
• Sterimol/L: 9.11171

Surface and Volume Properties

• Accessible surface: 326.25
• Positive charged surface: 187.894
• Negative charged surface: 138.356
• Volume: 139.25
• Hydrophobic surface: 239.948
• Hydrophilic surface: 86.302

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