NCID-ZINC01621846

MMsINC code: MMs02269690

• Type: Neutral
• Formula: C₆H₇N₄+
• SMILES: [nH+]1c2nc(ncc2[nH]c1)C
• InChI: InChI=1/C6H6N4/c1-4-7-2-5-6(10-4)9-3-8-5/h2-3H,1H3,(H,7,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=9.41333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.15 g/mol
• logS: -1.43984
• SlogP: 0.08042
• Reactive groups: 0

Topological Properties

• Globularity: 0.0169789
• Sterimol/B1: 2.12226
• Sterimol/B2: 2.52174
• Sterimol/B3: 3.33487
• Sterimol/B4: 4.60504
• Sterimol/L: 10.4396

Surface and Volume Properties

• Accessible surface: 307.384
• Positive charged surface: 251.328
• Negative charged surface: 56.0551
• Volume: 126.375
• Hydrophobic surface: 128.635
• Hydrophilic surface: 178.749

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 2
• 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