PUBCHEM-ZINC05940612

MMsINC code: MMs03454001

• Type: Ionized
• Formula: C₉H₁₆N₃+
• SMILES: [NH2+](CCc1ncccc1)CCN
• InChI: InChI=1/C9H15N3/c10-5-8-11-7-4-9-3-1-2-6-12-9/h1-3,6,11H,4-5,7-8,10H2/p+1

Potential Energy
Epot(MMFF94)=29.8727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.248 g/mol
• logS: 0.2514
• SlogP: -0.85383
• Reactive groups: 0

Topological Properties

• Globularity: 0.0248069
• Sterimol/B1: 2.36297
• Sterimol/B2: 2.47665
• Sterimol/B3: 3.14435
• Sterimol/B4: 4.70326
• Sterimol/L: 14.5494

Surface and Volume Properties

• Accessible surface: 413.26
• Positive charged surface: 334.316
• Negative charged surface: 78.9441
• Volume: 183.25
• Hydrophobic surface: 306.398
• Hydrophilic surface: 106.862

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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