APOLLO-ZINC01494997

MMsINC code: MMs00049322

• Type: Ionized
• Formula: C₅H₃N₂O₂-
• SMILES: O=C([O-])c1cncnc1
• InChI: InChI=1/C5H4N2O2/c8-5(9)4-1-6-3-7-2-4/h1-3H,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=0.897419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.091 g/mol
• logS: -0.51759
• SlogP: -1.1599
• Reactive groups: 0

Topological Properties

• Globularity: 1.9688e-08
• Sterimol/B1: 2.09724
• Sterimol/B2: 2.09747
• Sterimol/B3: 2.458
• Sterimol/B4: 4.78752
• Sterimol/L: 9.13267

Surface and Volume Properties

• Accessible surface: 262.423
• Positive charged surface: 153.465
• Negative charged surface: 108.957
• Volume: 105.125
• Hydrophobic surface: 104.796
• Hydrophilic surface: 157.627

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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