IFLAB-ZINC04243239

MMsINC code: MMs02028388

• Type: Neutral
• Formula: C₇H₈N₃+
• SMILES: [nH+]1c2nc(ccc2[nH]c1)C
• InChI: InChI=1/C7H7N3/c1-5-2-3-6-7(10-5)9-4-8-6/h2-4H,1H3,(H,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=15.1602 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.162 g/mol
• logS: -2.0725
• SlogP: 0.68542
• Reactive groups: 0

Topological Properties

• Globularity: 0.0161762
• Sterimol/B1: 2.37713
• Sterimol/B2: 2.37772
• Sterimol/B3: 3.0721
• Sterimol/B4: 4.84072
• Sterimol/L: 10.398

Surface and Volume Properties

• Accessible surface: 313.65
• Positive charged surface: 237.256
• Negative charged surface: 76.394
• Volume: 133.5
• Hydrophobic surface: 186.501
• Hydrophilic surface: 127.149

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