NANOSIN-ZINC04738145

MMsINC code: MMs02210440

• Type: Tautomer
• Formula: C₉H₈N₄
• SMILES: [nH]1ccnc1N=Nc1ccccc1
• InChI: InChI=1/C9H8N4/c1-2-4-8(5-3-1)12-13-9-10-6-7-11-9/h1-7H,(H,10,11)/b13-12+

Potential Energy
Epot(MMFF94)=34.2441 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.191 g/mol
• logS: -2.48364
• SlogP: 2.8251
• Reactive groups: 0

Topological Properties

• Globularity: 1.97468e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09886
• Sterimol/B3: 3.54293
• Sterimol/B4: 4.12243
• Sterimol/L: 13.4454

Surface and Volume Properties

• Accessible surface: 384.797
• Positive charged surface: 231.096
• Negative charged surface: 153.701
• Volume: 167.75
• Hydrophobic surface: 297.153
• Hydrophilic surface: 87.644

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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