PUBCHEM-ZINC01529355

MMsINC code: MMs02812870

• Type: Ionized
• Formula: C₃H₆N₃O₃-
• SMILES: O=C([O-])C(NC(=O)N)N
• InChI: InChI=1/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/p-1/t1-/m1/s1

Potential Energy
Epot(MMFF94)=-8.14918 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.099 g/mol
• logS: 0.4613
• SlogP: -3.3106
• Reactive groups: 0

Topological Properties

• Globularity: 0.122722
• Sterimol/B1: 2.44193
• Sterimol/B2: 3.01279
• Sterimol/B3: 3.26434
• Sterimol/B4: 4.13012
• Sterimol/L: 9.86861

Surface and Volume Properties

• Accessible surface: 287.361
• Positive charged surface: 162.662
• Negative charged surface: 124.699
• Volume: 106.5
• Hydrophobic surface: 16.5369
• Hydrophilic surface: 270.8241

Pharmacophoric Properties

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