NCID-ZINC01723930

MMsINC code: MMs02348033

• Type: Neutral
• Formula: C₄H₄N₄
• SMILES: [nH]1cnc(N)c1C#N
• InChI: InChI=1/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8)

Potential Energy
Epot(MMFF94)=-6.09933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 108.104 g/mol
• logS: -0.52509
• SlogP: -0.136416
• Reactive groups: 0

Topological Properties

• Globularity: 2.6346e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09819
• Sterimol/B3: 2.58038
• Sterimol/B4: 5.46975
• Sterimol/L: 8.00114

Surface and Volume Properties

• Accessible surface: 266.316
• Positive charged surface: 178.6
• Negative charged surface: 87.7165
• Volume: 99.125
• Hydrophobic surface: 68.2303
• Hydrophilic surface: 198.0857

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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