OAKWOOD-ZINC04244051

MMsINC code: MMs02549248

• Type: Ionized
• Formula: C₇H₁₄N₃+
• SMILES: [NH3+]Cc1nccn1CCC
• InChI: InChI=1/C7H13N3/c1-2-4-10-5-3-9-7(10)6-8/h3,5H,2,4,6,8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=-4.60443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.21 g/mol
• logS: 0.11556
• SlogP: 0.5678
• Reactive groups: 0

Topological Properties

• Globularity: 0.0964342
• Sterimol/B1: 2.51877
• Sterimol/B2: 2.86933
• Sterimol/B3: 2.96201
• Sterimol/B4: 5.64165
• Sterimol/L: 10.2933

Surface and Volume Properties

• Accessible surface: 354.913
• Positive charged surface: 297.626
• Negative charged surface: 57.2872
• Volume: 154
• Hydrophobic surface: 225.883
• Hydrophilic surface: 129.03

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