APOLLO-ZINC00137252

MMsINC code: MMs00043458

• Type: Neutral
• Formula: C₅H₉N₄S+
• SMILES: s1cc(nc1NC(=[NH2+])N)C
• InChI: InChI=1/C5H8N4S/c1-3-2-10-5(8-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9)/p+1

Potential Energy
Epot(MMFF94)=-66.089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.221 g/mol
• logS: -1.49531
• SlogP: -1.06278
• Reactive groups: 0

Topological Properties

• Globularity: 0.0101502
• Sterimol/B1: 2.3601
• Sterimol/B2: 2.38512
• Sterimol/B3: 2.61506
• Sterimol/B4: 4.39283
• Sterimol/L: 11.6795

Surface and Volume Properties

• Accessible surface: 340.845
• Positive charged surface: 226.301
• Negative charged surface: 114.544
• Volume: 145
• Hydrophobic surface: 168.938
• Hydrophilic surface: 171.907

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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