NCID-ZINC01595897

MMsINC code: MMs02250090

• Type: Neutral
• Formula: C₆H₇N₄+
• SMILES: [nH+]1c2ncncc2[nH]c1C
• InChI: InChI=1/C6H6N4/c1-4-9-5-2-7-3-8-6(5)10-4/h2-3H,1H3,(H,7,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=7.81755 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: 0.0182269
• Sterimol/B1: 2.09852
• Sterimol/B2: 2.52743
• Sterimol/B3: 3.31533
• Sterimol/B4: 3.97716
• Sterimol/L: 10.2431

Surface and Volume Properties

• Accessible surface: 309.686
• Positive charged surface: 239.031
• Negative charged surface: 70.655
• Volume: 126
• Hydrophobic surface: 128.729
• Hydrophilic surface: 180.957

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