IBS-ZINC00157663

MMsINC code: MMs01730957

• Type: Neutral
• Formula: C₆H₆N₄
• SMILES: [nH]1ccnc1-c1[nH]ccn1
• InChI: InChI=1/C6H6N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=8.78371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.142 g/mol
• logS: -1.53826
• SlogP: 0.7998
• Reactive groups: 0

Topological Properties

• Globularity: 3.06881e-07
• Sterimol/B1: 2.09733
• Sterimol/B2: 2.09793
• Sterimol/B3: 2.77108
• Sterimol/B4: 3.7422
• Sterimol/L: 10.555

Surface and Volume Properties

• Accessible surface: 317.772
• Positive charged surface: 229.023
• Negative charged surface: 88.7481
• Volume: 128.25
• Hydrophobic surface: 183.689
• Hydrophilic surface: 134.083

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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