ASINEX-ZINC04217822

MMsINC code: MMs00318752

• Type: Neutral
• Formula: C₉H₉N₄-
• SMILES: n1nn[n-]c1-c1ccc(cc1)CC
• InChI: InChI=1/C9H9N4/c1-2-7-3-5-8(6-4-7)9-10-12-13-11-9/h3-6H,2H2,1H3/q-1

Potential Energy
Epot(MMFF94)=28.7131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.199 g/mol
• logS: -3.03465
• SlogP: 1.05817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0486824
• Sterimol/B1: 2.07735
• Sterimol/B2: 3.41869
• Sterimol/B3: 3.64034
• Sterimol/B4: 3.64794
• Sterimol/L: 13.0976

Surface and Volume Properties

• Accessible surface: 369.274
• Positive charged surface: 169.384
• Negative charged surface: 199.891
• Volume: 170
• Hydrophobic surface: 228.222
• Hydrophilic surface: 141.052

Pharmacophoric Properties

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