ASINEX-ZINC04503358

MMsINC code: MMs00344796

• Type: Neutral
• Formula: C₆H₁₂N₃+
• SMILES: [NH3+]C(Cn1nccc1)C
• InChI: InChI=1/C6H11N3/c1-6(7)5-9-4-2-3-8-9/h2-4,6H,5,7H2,1H3/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=-2.46528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.183 g/mol
• logS: 0.29089
• SlogP: -0.2201
• Reactive groups: 0

Topological Properties

• Globularity: 0.072949
• Sterimol/B1: 2.81868
• Sterimol/B2: 3.0384
• Sterimol/B3: 3.20847
• Sterimol/B4: 3.98905
• Sterimol/L: 10.704

Surface and Volume Properties

• Accessible surface: 325.668
• Positive charged surface: 255.136
• Negative charged surface: 70.5311
• Volume: 136.125
• Hydrophobic surface: 226.173
• Hydrophilic surface: 99.495

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1