NCID-ZINC05409411

MMsINC code: MMs02459580

• Type: Ionized
• Formula: C₆H₁₇N₃+2
• SMILES: [NH2+]1CC(NCC1)CC[NH3+]
• InChI: InChI=1/C6H15N3/c7-2-1-6-5-8-3-4-9-6/h6,8-9H,1-5,7H2/p+2/t6-/m0/s1

Potential Energy
Epot(MMFF94)=42.5881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.223 g/mol
• logS: 0.88239
• SlogP: -2.8464
• Reactive groups: 0

Topological Properties

• Globularity: 0.101221
• Sterimol/B1: 2.5725
• Sterimol/B2: 3.15169
• Sterimol/B3: 3.49975
• Sterimol/B4: 4.16054
• Sterimol/L: 11.0923

Surface and Volume Properties

• Accessible surface: 342.059
• Positive charged surface: 335.407
• Negative charged surface: 6.65213
• Volume: 149.25
• Hydrophobic surface: 190.582
• Hydrophilic surface: 151.477

Pharmacophoric Properties

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