ASINEX-ZINC04476154

MMsINC code: MMs00339813

• Type: Neutral
• Formula: C₇H₁₀N₂O₂
• SMILES: o1cccc1C(=O)NCCN
• InChI: InChI=1/C7H10N2O2/c8-3-4-9-7(10)6-2-1-5-11-6/h1-2,5H,3-4,8H2,(H,9,10)

Potential Energy
Epot(MMFF94)=15.2799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.169 g/mol
• logS: -0.97394
• SlogP: -0.0319
• Reactive groups: 0

Topological Properties

• Globularity: 0.0185047
• Sterimol/B1: 2.28193
• Sterimol/B2: 2.50646
• Sterimol/B3: 3.65043
• Sterimol/B4: 3.76198
• Sterimol/L: 12.9246

Surface and Volume Properties

• Accessible surface: 360.248
• Positive charged surface: 233.872
• Negative charged surface: 126.376
• Volume: 149.75
• Hydrophobic surface: 233.837
• Hydrophilic surface: 126.411

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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