CHEMBLOCK-ZINC04687133

MMsINC code: MMs00569153

• Type: Neutral
• Formula: C₇H₈N₅-
• SMILES: n1nn[n-]c1-c1n(C)c(cc1)C
• InChI: InChI=1/C7H8N5/c1-5-3-4-6(12(5)2)7-8-10-11-9-7/h3-4H,1-2H3/q-1

Potential Energy
Epot(MMFF94)=14.8565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.176 g/mol
• logS: -0.66493
• SlogP: 0.50192
• Reactive groups: 0

Topological Properties

• Globularity: 0.03062
• Sterimol/B1: 2.38928
• Sterimol/B2: 2.39001
• Sterimol/B3: 3.58373
• Sterimol/B4: 4.36446
• Sterimol/L: 11.4291

Surface and Volume Properties

• Accessible surface: 338.652
• Positive charged surface: 164.352
• Negative charged surface: 174.3
• Volume: 153.5
• Hydrophobic surface: 218.065
• Hydrophilic surface: 120.587

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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