NCID-ZINC01721748

MMsINC code: MMs02346382

• Type: Neutral
• Formula: C₇H₈N₂O₂
• SMILES: OC(=O)c1ccc(N)cc1N
• InChI: InChI=1/C7H8N2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,8-9H2,(H,10,11)

Potential Energy
Epot(MMFF94)=43.8924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.153 g/mol
• logS: -0.79604
• SlogP: 0.5492
• Reactive groups: 0

Topological Properties

• Globularity: 0.000491998
• Sterimol/B1: 2.10293
• Sterimol/B2: 2.11454
• Sterimol/B3: 2.49029
• Sterimol/B4: 5.71542
• Sterimol/L: 10.4796

Surface and Volume Properties

• Accessible surface: 320.63
• Positive charged surface: 209.453
• Negative charged surface: 111.178
• Volume: 137.625
• Hydrophobic surface: 122.351
• Hydrophilic surface: 198.279

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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