ALFAAESAR-ZINC04806502

MMsINC code: MMs00025086

• Type: Neutral
• Formula: C₇H₈N₃+
• SMILES: [nH+]1c2c([nH]c1C)ccnc2
• InChI: InChI=1/C7H7N3/c1-5-9-6-2-3-8-4-7(6)10-5/h2-4H,1H3,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=19.6509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.162 g/mol
• logS: -0.51434
• SlogP: 0.68542
• Reactive groups: 0

Topological Properties

• Globularity: 0.0171726
• Sterimol/B1: 2.09832
• Sterimol/B2: 2.5273
• Sterimol/B3: 3.67624
• Sterimol/B4: 4.28759
• Sterimol/L: 10.4344

Surface and Volume Properties

• Accessible surface: 315.586
• Positive charged surface: 245.668
• Negative charged surface: 69.918
• Volume: 131.875
• Hydrophobic surface: 193.353
• Hydrophilic surface: 122.233

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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