PUBCHEM-ZINC05134059

MMsINC code: MMs03208974

• Type: Neutral
• Formula: C₆H₁₁N₃O₂
• SMILES: OC(=O)CCN1CCN=C1N
• InChI: InChI=1/C6H11N3O2/c7-6-8-2-4-9(6)3-1-5(10)11/h1-4H2,(H2,7,8)(H,10,11)

Potential Energy
Epot(MMFF94)=-19.7101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.173 g/mol
• logS: 0.2743
• SlogP: -0.9086
• Reactive groups: 0

Topological Properties

• Globularity: 0.109004
• Sterimol/B1: 2.46513
• Sterimol/B2: 2.7699
• Sterimol/B3: 3.24614
• Sterimol/B4: 5.02909
• Sterimol/L: 11.4348

Surface and Volume Properties

• Accessible surface: 343.845
• Positive charged surface: 258.019
• Negative charged surface: 85.8255
• Volume: 145.375
• Hydrophobic surface: 145.083
• Hydrophilic surface: 198.762

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