NCID-ZINC01728942

MMsINC code: MMs02352164

• Type: Tautomer
• Formula: C₅H₈ClN₄+
• SMILES: Clc1cc([nH+]c(N)c1N)N
• InChI: InChI=1/C5H7ClN4/c6-2-1-3(7)10-5(9)4(2)8/h1H,8H2,(H4,7,9,10)/p+1

Potential Energy
Epot(MMFF94)=38.8985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.6 g/mol
• logS: -0.6218
• SlogP: -0.0993
• Reactive groups: 0

Topological Properties

• Globularity: 2.48223e-08
• Sterimol/B1: 2.09714
• Sterimol/B2: 2.09764
• Sterimol/B3: 3.91998
• Sterimol/B4: 5.5203
• Sterimol/L: 9.46278

Surface and Volume Properties

• Accessible surface: 316.034
• Positive charged surface: 205.906
• Negative charged surface: 110.128
• Volume: 138.125
• Hydrophobic surface: 109.351
• Hydrophilic surface: 206.683

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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