ACROSORGANICS-ZINC03861770

MMsINC code: MMs00016109

• Type: Ionized
• Formula: C₄H₈N₃O₂-
• SMILES: O=C([O-])CN(C(N)=N)C
• InChI: InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-21.8521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.127 g/mol
• logS: -0.06138
• SlogP: -2.43843
• Reactive groups: 0

Topological Properties

• Globularity: 0.169309
• Sterimol/B1: 2.65516
• Sterimol/B2: 3.02833
• Sterimol/B3: 3.18399
• Sterimol/B4: 4.73451
• Sterimol/L: 8.35755

Surface and Volume Properties

• Accessible surface: 292.534
• Positive charged surface: 192.111
• Negative charged surface: 100.423
• Volume: 117.625
• Hydrophobic surface: 109.992
• Hydrophilic surface: 182.542

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• 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