ASINEX-ZINC06677618

MMsINC code: MMs00442106

• Type: Ionized
• Formula: C₉H₁₈N₃+
• SMILES: [NH3+]CCCn1ccnc1C(C)C
• InChI: InChI=1/C9H17N3/c1-8(2)9-11-5-7-12(9)6-3-4-10/h5,7-8H,3-4,6,10H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=6.8328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.264 g/mol
• logS: -0.14768
• SlogP: 0.9049
• Reactive groups: 0

Topological Properties

• Globularity: 0.171729
• Sterimol/B1: 2.38138
• Sterimol/B2: 2.8476
• Sterimol/B3: 4.88461
• Sterimol/B4: 6.23358
• Sterimol/L: 11.2111

Surface and Volume Properties

• Accessible surface: 408.835
• Positive charged surface: 339.382
• Negative charged surface: 69.4539
• Volume: 192.25
• Hydrophobic surface: 262.268
• Hydrophilic surface: 146.567

Pharmacophoric Properties

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