NCID-ZINC01757131

MMsINC code: MMs02365258

• Type: Neutral
• Formula: C₅H₇N₃O₂
• SMILES: O=C1NC(=O)NC(=C1)CN
• InChI: InChI=1/C5H7N3O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2,6H2,(H2,7,8,9,10)

Potential Energy
Epot(MMFF94)=-20.945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.13 g/mol
• logS: -0.40321
• SlogP: -1.3316
• Reactive groups: 0

Topological Properties

• Globularity: 0.0598737
• Sterimol/B1: 2.48565
• Sterimol/B2: 2.77184
• Sterimol/B3: 2.7872
• Sterimol/B4: 5.39054
• Sterimol/L: 9.44355

Surface and Volume Properties

• Accessible surface: 296.138
• Positive charged surface: 184.835
• Negative charged surface: 111.303
• Volume: 120.75
• Hydrophobic surface: 74.1692
• Hydrophilic surface: 221.9688

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