NCID-ZINC01679210

MMsINC code: MMs02313829

• Type: Neutral
• Formula: C₇H₁₈N₃+
• SMILES: [NH2+]=C(N(CC)CC)NCC
• InChI: InChI=1/C7H17N3/c1-4-9-7(8)10(5-2)6-3/h4-6H2,1-3H3,(H2,8,9)/p+1

Potential Energy
Epot(MMFF94)=-51.7211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.242 g/mol
• logS: -0.65634
• SlogP: -0.9472
• Reactive groups: 0

Topological Properties

• Globularity: 0.116096
• Sterimol/B1: 2.63169
• Sterimol/B2: 3.12477
• Sterimol/B3: 3.3534
• Sterimol/B4: 5.62925
• Sterimol/L: 11.673

Surface and Volume Properties

• Accessible surface: 380.307
• Positive charged surface: 305.871
• Negative charged surface: 74.4354
• Volume: 172.125
• Hydrophobic surface: 263.764
• Hydrophilic surface: 116.543

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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