NCID-ZINC04742516

MMsINC code: MMs02399114

• Type: Neutral
• Formula: C₆H₁₇N₃
• SMILES: N(CC(N)C)CC(N)C
• InChI: InChI=1/C6H17N3/c1-5(7)3-9-4-6(2)8/h5-6,9H,3-4,7-8H2,1-2H3/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=20.585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.223 g/mol
• logS: 0.60538
• SlogP: -0.7296
• Reactive groups: 0

Topological Properties

• Globularity: 0.0996991
• Sterimol/B1: 2.28782
• Sterimol/B2: 2.87215
• Sterimol/B3: 3.16669
• Sterimol/B4: 3.91101
• Sterimol/L: 12.1117

Surface and Volume Properties

• Accessible surface: 362.121
• Positive charged surface: 293.615
• Negative charged surface: 68.5061
• Volume: 152.875
• Hydrophobic surface: 204.72
• Hydrophilic surface: 157.401

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1