NCID-ZINC01737062

MMsINC code: MMs02358192

• Type: Ionized
• Formula: C₇H₅N₂O₂-
• SMILES: O=C([O-])\C=C\c1nccnc1
• InChI: InChI=1/C7H6N2O2/c10-7(11)2-1-6-5-8-3-4-9-6/h1-5H,(H,10,11)/p-1/b2-1+

Potential Energy
Epot(MMFF94)=34.5349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.129 g/mol
• logS: 0.24281
• SlogP: -0.7603
• Reactive groups: 0

Topological Properties

• Globularity: 1.71443e-08
• Sterimol/B1: 2.09725
• Sterimol/B2: 2.09742
• Sterimol/B3: 3.58537
• Sterimol/B4: 3.92411
• Sterimol/L: 11.6362

Surface and Volume Properties

• Accessible surface: 320.46
• Positive charged surface: 192.736
• Negative charged surface: 127.724
• Volume: 135.5
• Hydrophobic surface: 174.053
• Hydrophilic surface: 146.407

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