PUBCHEM-ZINC05112984

MMsINC code: MMs03201396

• Type: Neutral
• Formula: C₇H₁₉N₃
• SMILES: NC(CCCN)CCCN
• InChI: InChI=1/C7H19N3/c8-5-1-3-7(10)4-2-6-9/h7H,1-6,8-10H2

Potential Energy
Epot(MMFF94)=-4.97907 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.25 g/mol
• logS: 0.5283
• SlogP: -0.2085
• Reactive groups: 0

Topological Properties

• Globularity: 0.0572392
• Sterimol/B1: 2.69021
• Sterimol/B2: 3.05287
• Sterimol/B3: 3.31454
• Sterimol/B4: 3.39995
• Sterimol/L: 14.1685

Surface and Volume Properties

• Accessible surface: 394.654
• Positive charged surface: 341.476
• Negative charged surface: 53.1782
• Volume: 168.25
• Hydrophobic surface: 212.867
• Hydrophilic surface: 181.787

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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