OAKWOOD-ZINC04243963

MMsINC code: MMs02549200

• Type: Tautomer
• Formula: C₈H₁₇N₃+2
• SMILES: [nH+]1ccn(CCC)c1C[NH2+]C
• InChI: InChI=1/C8H15N3/c1-3-5-11-6-4-10-8(11)7-9-2/h4,6,9H,3,5,7H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=45.7688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.245 g/mol
• logS: 0.06437
• SlogP: -0.0618
• Reactive groups: 0

Topological Properties

• Globularity: 0.124706
• Sterimol/B1: 2.13699
• Sterimol/B2: 2.68895
• Sterimol/B3: 3.12728
• Sterimol/B4: 7.73043
• Sterimol/L: 10.6344

Surface and Volume Properties

• Accessible surface: 386.452
• Positive charged surface: 358.326
• Negative charged surface: 28.1259
• Volume: 179
• Hydrophobic surface: 227.215
• Hydrophilic surface: 159.237

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