SIAL-ZINC03200631

MMsINC code: MMs03915520

• Type: Neutral
• Formula: C₆H₁₃N₃O₂
• SMILES: O(C(=O)CCCNC(N)=N)C
• InChI: InChI=1/C6H13N3O2/c1-11-5(10)3-2-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)

Potential Energy
Epot(MMFF94)=-32.8433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.189 g/mol
• logS: -0.40294
• SlogP: -0.57733
• Reactive groups: 1

Topological Properties

• Globularity: 0.024635
• Sterimol/B1: 2.37487
• Sterimol/B2: 2.37546
• Sterimol/B3: 3.1019
• Sterimol/B4: 3.34584
• Sterimol/L: 13.7519

Surface and Volume Properties

• Accessible surface: 383.563
• Positive charged surface: 300.883
• Negative charged surface: 82.68
• Volume: 157
• Hydrophobic surface: 190.372
• Hydrophilic surface: 193.191

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