NCID-ZINC01600800

MMsINC code: MMs02253872

• Type: Ionized
• Formula: C₃H₆N₃O₃-
• SMILES: O(NC(N)=N)CC(=O)[O-]
• InChI: InChI=1/C3H7N3O3/c4-3(5)6-9-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=-8.5921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.099 g/mol
• logS: -0.42193
• SlogP: -2.84903
• Reactive groups: 0

Topological Properties

• Globularity: 0.0452734
• Sterimol/B1: 2.43272
• Sterimol/B2: 2.57714
• Sterimol/B3: 2.84562
• Sterimol/B4: 3.89681
• Sterimol/L: 10.4335

Surface and Volume Properties

• Accessible surface: 294.958
• Positive charged surface: 165.214
• Negative charged surface: 129.745
• Volume: 107.375
• Hydrophobic surface: 39.2569
• Hydrophilic surface: 255.7011

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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