NCID-ZINC01731794

MMsINC code: MMs02354551

• Type: Neutral
• Formula: C₄H₉N₃O₂
• SMILES: O=C(N)C(N)CC(=O)N
• InChI: InChI=1/C4H9N3O2/c5-2(4(7)9)1-3(6)8/h2H,1,5H2,(H2,6,8)(H2,7,9)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=18.9319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.135 g/mol
• logS: 0.27906
• SlogP: -2.3256
• Reactive groups: 0

Topological Properties

• Globularity: 0.133459
• Sterimol/B1: 2.55153
• Sterimol/B2: 2.78775
• Sterimol/B3: 3.26728
• Sterimol/B4: 4.22558
• Sterimol/L: 9.76826

Surface and Volume Properties

• Accessible surface: 304.115
• Positive charged surface: 212.877
• Negative charged surface: 91.2383
• Volume: 116.25
• Hydrophobic surface: 44.4017
• Hydrophilic surface: 259.7133

Pharmacophoric Properties

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