NCID-ZINC01641438

MMsINC code: MMs02283427

• Type: Neutral
• Formula: C₆H₁₃N₃O
• SMILES: O=C(N)N1CCN(CC1)C
• InChI: InChI=1/C6H13N3O/c1-8-2-4-9(5-3-8)6(7)10/h2-5H2,1H3,(H2,7,10)

Potential Energy
Epot(MMFF94)=9.60701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.19 g/mol
• logS: 0.34894
• SlogP: -0.6875
• Reactive groups: 0

Topological Properties

• Globularity: 0.110855
• Sterimol/B1: 2.57513
• Sterimol/B2: 3.29794
• Sterimol/B3: 3.32652
• Sterimol/B4: 4.20204
• Sterimol/L: 10.5599

Surface and Volume Properties

• Accessible surface: 326.498
• Positive charged surface: 282.225
• Negative charged surface: 44.2728
• Volume: 143
• Hydrophobic surface: 221.67
• Hydrophilic surface: 104.828

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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