NCID-ZINC01580147

MMsINC code: MMs02237805

• Type: Neutral
• Formula: C₆H₁₇N₃
• SMILES: N(CCNCCN)(C)C
• InChI: InChI=1/C6H17N3/c1-9(2)6-5-8-4-3-7/h8H,3-7H2,1-2H3

Potential Energy
Epot(MMFF94)=21.7974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.223 g/mol
• logS: 1.05327
• SlogP: -0.9037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0516015
• Sterimol/B1: 2.1079
• Sterimol/B2: 2.77356
• Sterimol/B3: 3.07925
• Sterimol/B4: 4.62462
• Sterimol/L: 12.9802

Surface and Volume Properties

• Accessible surface: 366.885
• Positive charged surface: 345.247
• Negative charged surface: 21.6376
• Volume: 155.75
• Hydrophobic surface: 278.81
• Hydrophilic surface: 88.075

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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