NCID-ZINC01767259

MMsINC code: MMs02370125

• Type: Neutral
• Formula: C₆H₁₅N₃
• SMILES: N1CCNCC1CCN
• InChI: InChI=1/C6H15N3/c7-2-1-6-5-8-3-4-9-6/h6,8-9H,1-5,7H2/t6-/m1/s1

Potential Energy
Epot(MMFF94)=26.5922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.207 g/mol
• logS: 0.83361
• SlogP: -1.1034
• Reactive groups: 0

Topological Properties

• Globularity: 0.128213
• Sterimol/B1: 2.57029
• Sterimol/B2: 3.25109
• Sterimol/B3: 3.53227
• Sterimol/B4: 4.04562
• Sterimol/L: 11.0127

Surface and Volume Properties

• Accessible surface: 327.88
• Positive charged surface: 298.215
• Negative charged surface: 29.6657
• Volume: 143
• Hydrophobic surface: 215.528
• Hydrophilic surface: 112.352

Pharmacophoric Properties

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