PUBCHEM-ZINC05828698

MMsINC code: MMs03404121

• Type: Neutral
• Formula: C₄H₁₁N₃O
• SMILES: OCCCN=C(N)N
• InChI: InChI=1/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)

Potential Energy
Epot(MMFF94)=-21.1831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.152 g/mol
• logS: 0.08969
• SlogP: -1.3578
• Reactive groups: 0

Topological Properties

• Globularity: 0.0776266
• Sterimol/B1: 2.52368
• Sterimol/B2: 2.52712
• Sterimol/B3: 3.41079
• Sterimol/B4: 3.79471
• Sterimol/L: 11.0909

Surface and Volume Properties

• Accessible surface: 314.394
• Positive charged surface: 254.921
• Negative charged surface: 59.4735
• Volume: 119
• Hydrophobic surface: 115.847
• Hydrophilic surface: 198.547

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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