TYGER-ZINC01442800

MMsINC code: MMs03950173

• Type: Ionized
• Formula: C₇H₁₂N₃+
• SMILES: [NH2+]=C(N)CCn1cccc1
• InChI: InChI=1/C7H11N3/c8-7(9)3-6-10-4-1-2-5-10/h1-2,4-5H,3,6H2,(H3,8,9)/p+1

Potential Energy
Epot(MMFF94)=-3.49175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.194 g/mol
• logS: -0.05896
• SlogP: -0.7391
• Reactive groups: 1

Topological Properties

• Globularity: 0.0535232
• Sterimol/B1: 2.54624
• Sterimol/B2: 2.89133
• Sterimol/B3: 2.91411
• Sterimol/B4: 4.30765
• Sterimol/L: 10.9975

Surface and Volume Properties

• Accessible surface: 348.799
• Positive charged surface: 243.332
• Negative charged surface: 105.467
• Volume: 147.25
• Hydrophobic surface: 187.405
• Hydrophilic surface: 161.394

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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