NCID-ZINC01767259

MMsINC code: MMs02370126

• Type: Tautomer
• Formula: C₆H₁₈N₃+3
• SMILES: [NH2+]1CC[NH2+]CC1CC[NH3+]
• InChI: InChI=1/C6H15N3/c7-2-1-6-5-8-3-4-9-6/h6,8-9H,1-5,7H2/p+3/t6-/m1/s1

Potential Energy
Epot(MMFF94)=92.3951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.231 g/mol
• logS: 0.90678
• SlogP: -3.8726
• Reactive groups: 0

Topological Properties

• Globularity: 0.100605
• Sterimol/B1: 2.57224
• Sterimol/B2: 3.21364
• Sterimol/B3: 3.56046
• Sterimol/B4: 4.06145
• Sterimol/L: 11.264

Surface and Volume Properties

• Accessible surface: 348.51
• Positive charged surface: 344.92
• Negative charged surface: 3.58931
• Volume: 152.125
• Hydrophobic surface: 177.482
• Hydrophilic surface: 171.028

Pharmacophoric Properties

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