PUBCHEM-ZINC05410701

MMsINC code: MMs03260289

• Type: Neutral
• Formula: C₄H₁₁N₃O₂
• SMILES: OC(NCN=O)CCN
• InChI: InChI=1/C4H11N3O2/c5-2-1-4(8)6-3-7-9/h4,6,8H,1-3,5H2/t4-/m0/s1

Potential Energy
Epot(MMFF94)=-11.3793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.151 g/mol
• logS: 0.93828
• SlogP: -1.0329
• Reactive groups: 0

Topological Properties

• Globularity: 0.106572
• Sterimol/B1: 2.34483
• Sterimol/B2: 3.28276
• Sterimol/B3: 3.50141
• Sterimol/B4: 3.82196
• Sterimol/L: 11.0408

Surface and Volume Properties

• Accessible surface: 326.377
• Positive charged surface: 217
• Negative charged surface: 109.377
• Volume: 127.25
• Hydrophobic surface: 184.94
• Hydrophilic surface: 141.437

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1