ASINEX-ZINC04384419

MMsINC code: MMs00329127

• Type: Neutral
• Formula: C₇H₈N₂O₂
• SMILES: OC(=O)c1cc(ncc1)NC
• InChI: InChI=1/C7H8N2O2/c1-8-6-4-5(7(10)11)2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=10.0291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.153 g/mol
• logS: -0.20386
• SlogP: 0.8215
• Reactive groups: 0

Topological Properties

• Globularity: 0.0151389
• Sterimol/B1: 2.37516
• Sterimol/B2: 2.37523
• Sterimol/B3: 3.28128
• Sterimol/B4: 5.59348
• Sterimol/L: 10.9014

Surface and Volume Properties

• Accessible surface: 335.931
• Positive charged surface: 245.911
• Negative charged surface: 90.0206
• Volume: 141.25
• Hydrophobic surface: 185.965
• Hydrophilic surface: 149.966

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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