NCID-ZINC02383126

MMsINC code: MMs02380186

• Type: Tautomer
• Formula: C₅H₆N₆
• SMILES: [nH]1c2ncnc(NN)c2nc1
• InChI: InChI=1/C5H6N6/c6-11-5-3-4(8-1-7-3)9-2-10-5/h1-2H,6H2,(H2,7,8,9,10,11)

Potential Energy
Epot(MMFF94)=47.3683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.145 g/mol
• logS: -1.48401
• SlogP: -0.3615
• Reactive groups: 0

Topological Properties

• Globularity: 0.00579875
• Sterimol/B1: 2.097
• Sterimol/B2: 2.20247
• Sterimol/B3: 2.26247
• Sterimol/B4: 6.12387
• Sterimol/L: 10.0543

Surface and Volume Properties

• Accessible surface: 314.746
• Positive charged surface: 253.974
• Negative charged surface: 60.7722
• Volume: 128.25
• Hydrophobic surface: 100.185
• Hydrophilic surface: 214.561

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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