NCID-ZINC01676560

MMsINC code: MMs02311713

• Type: Neutral
• Formula: C₄H₇N₃O₃
• SMILES: OC(=O)C(=O)N(C(N)=N)C
• InChI: InChI=1/C4H7N3O3/c1-7(4(5)6)2(8)3(9)10/h1H3,(H3,5,6)(H,9,10)

Potential Energy
Epot(MMFF94)=20.7216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.118 g/mol
• logS: -0.18824
• SlogP: -1.57713
• Reactive groups: 0

Topological Properties

• Globularity: 0.0313278
• Sterimol/B1: 1.99751
• Sterimol/B2: 2.06655
• Sterimol/B3: 2.49234
• Sterimol/B4: 5.24893
• Sterimol/L: 9.82172

Surface and Volume Properties

• Accessible surface: 298.98
• Positive charged surface: 201.127
• Negative charged surface: 97.8527
• Volume: 117.75
• Hydrophobic surface: 59.5731
• Hydrophilic surface: 239.4069

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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