ASINEX-ZINC02383212

MMsINC code: MMs00270662

• Type: Neutral
• Formula: C₇H₁₀N₂O₂
• SMILES: OC(=O)CCCn1ccnc1
• InChI: InChI=1/C7H10N2O2/c10-7(11)2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4H2,(H,10,11)

Potential Energy
Epot(MMFF94)=1.84156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.169 g/mol
• logS: 0.03736
• SlogP: 1.0143
• Reactive groups: 0

Topological Properties

• Globularity: 0.102559
• Sterimol/B1: 2.66299
• Sterimol/B2: 2.90252
• Sterimol/B3: 3.63627
• Sterimol/B4: 4.25264
• Sterimol/L: 12.3108

Surface and Volume Properties

• Accessible surface: 353.69
• Positive charged surface: 257.425
• Negative charged surface: 96.2649
• Volume: 148.5
• Hydrophobic surface: 215.591
• Hydrophilic surface: 138.099

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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