NCID-ZINC01727126

MMsINC code: MMs02350751

• Type: Tautomer
• Formula: C₅H₆ClN₃
• SMILES: Clc1nccc(N)c1N
• InChI: InChI=1/C5H6ClN3/c6-5-4(8)3(7)1-2-9-5/h1-2H,8H2,(H2,7,9)

Potential Energy
Epot(MMFF94)=56.7589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.577 g/mol
• logS: -0.61405
• SlogP: 0.8994
• Reactive groups: 0

Topological Properties

• Globularity: 3.45139e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09875
• Sterimol/B3: 3.53427
• Sterimol/B4: 5.69849
• Sterimol/L: 8.60884

Surface and Volume Properties

• Accessible surface: 291.882
• Positive charged surface: 170.314
• Negative charged surface: 121.568
• Volume: 121.75
• Hydrophobic surface: 169.339
• Hydrophilic surface: 122.543

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• 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