KEYORGANICS-ZINC03883425

MMsINC code: MMs02114060

• Type: Neutral
• Formula: C₉H₇N₄-
• SMILES: n1nn[n-]c1\C=C\c1ccccc1
• InChI: InChI=1/C9H7N4/c1-2-4-8(5-3-1)6-7-9-10-12-13-11-9/h1-7H/q-1/b7-6+

Potential Energy
Epot(MMFF94)=23.5946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.183 g/mol
• logS: -1.43895
• SlogP: 0.9992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0158183
• Sterimol/B1: 2.56628
• Sterimol/B2: 2.59044
• Sterimol/B3: 3.56287
• Sterimol/B4: 3.9772
• Sterimol/L: 13.27

Surface and Volume Properties

• Accessible surface: 370.94
• Positive charged surface: 143.412
• Negative charged surface: 227.527
• Volume: 163.625
• Hydrophobic surface: 240.278
• Hydrophilic surface: 130.662

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