NCID-ZINC01563553

MMsINC code: MMs02225327

• Type: Ionized
• Formula: C₇H₁₂N₃+
• SMILES: [NH+]1(CCc2nc[nH]c2C1)C
• InChI: InChI=1/C7H11N3/c1-10-3-2-6-7(4-10)9-5-8-6/h5H,2-4H2,1H3,(H,8,9)/p+1

Potential Energy
Epot(MMFF94)=8.46509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.194 g/mol
• logS: -0.32587
• SlogP: -0.75313
• Reactive groups: 0

Topological Properties

• Globularity: 0.0925216
• Sterimol/B1: 2.56519
• Sterimol/B2: 2.83581
• Sterimol/B3: 2.97983
• Sterimol/B4: 4.83825
• Sterimol/L: 10.6735

Surface and Volume Properties

• Accessible surface: 327.121
• Positive charged surface: 300.447
• Negative charged surface: 26.6742
• Volume: 144.875
• Hydrophobic surface: 228.341
• Hydrophilic surface: 98.78

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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