ACROSORGANICS-ZINC00157587

MMsINC code: MMs00005726

• Type: Neutral
• Formula: C₇H₈N₃+
• SMILES: [nH+]1c2c([nH]c1N)cccc2
• InChI: InChI=1/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=-19.7855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.162 g/mol
• logS: -2.10281
• SlogP: 0.5642
• Reactive groups: 0

Topological Properties

• Globularity: 1.16144e-08
• Sterimol/B1: 2.09708
• Sterimol/B2: 2.09754
• Sterimol/B3: 3.31017
• Sterimol/B4: 4.72023
• Sterimol/L: 10.0806

Surface and Volume Properties

• Accessible surface: 313.139
• Positive charged surface: 220.478
• Negative charged surface: 92.6613
• Volume: 132.375
• Hydrophobic surface: 160.761
• Hydrophilic surface: 152.378

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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