PUBCHEM-ZINC05413329

MMsINC code: MMs03261251

• Type: Neutral
• Formula: C₈H₁₇N₃
• SMILES: N(CC1CCCCC1)=C(N)N
• InChI: InChI=1/C8H17N3/c9-8(10)11-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,9,10,11)

Potential Energy
Epot(MMFF94)=-18.7057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.245 g/mol
• logS: -2.08545
• SlogP: 0.8401
• Reactive groups: 0

Topological Properties

• Globularity: 0.0983677
• Sterimol/B1: 2.92042
• Sterimol/B2: 3.55739
• Sterimol/B3: 3.56657
• Sterimol/B4: 4.04865
• Sterimol/L: 11.7907

Surface and Volume Properties

• Accessible surface: 371.948
• Positive charged surface: 307.401
• Negative charged surface: 64.5464
• Volume: 167.75
• Hydrophobic surface: 235.384
• Hydrophilic surface: 136.564

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• 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