NCID-ZINC01655629

MMsINC code: MMs02294210

• Type: Neutral
• Formula: C₇H₁₉N₃
• SMILES: N(CCNC)(CCNC)C
• InChI: InChI=1/C7H19N3/c1-8-4-6-10(3)7-5-9-2/h8-9H,4-7H2,1-3H3

Potential Energy
Epot(MMFF94)=27.5024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.25 g/mol
• logS: 0.97769
• SlogP: -0.643
• Reactive groups: 0

Topological Properties

• Globularity: 0.0627573
• Sterimol/B1: 2.57101
• Sterimol/B2: 3.03625
• Sterimol/B3: 3.54213
• Sterimol/B4: 3.60412
• Sterimol/L: 14.424

Surface and Volume Properties

• Accessible surface: 398.663
• Positive charged surface: 381.56
• Negative charged surface: 17.1029
• Volume: 172.5
• Hydrophobic surface: 344.184
• Hydrophilic surface: 54.479

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