PUBCHEM-ZINC05817987

MMsINC code: MMs03397198

• Type: Ionized
• Formula: C₆H₇N₂O₂-
• SMILES: O=C([O-])C(n1ccnc1)C
• InChI: InChI=1/C6H8N2O2/c1-5(6(9)10)8-3-2-7-4-8/h2-5H,1H3,(H,9,10)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=12.2181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.134 g/mol
• logS: -0.46661
• SlogP: -0.7105
• Reactive groups: 0

Topological Properties

• Globularity: 0.300608
• Sterimol/B1: 2.3475
• Sterimol/B2: 2.42612
• Sterimol/B3: 4.41482
• Sterimol/B4: 4.81447
• Sterimol/L: 9.36527

Surface and Volume Properties

• Accessible surface: 305.332
• Positive charged surface: 182.428
• Negative charged surface: 122.904
• Volume: 129
• Hydrophobic surface: 168.001
• Hydrophilic surface: 137.331

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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