OTAVA-ZINC01783009

MMsINC code: MMs02562496

• Type: Neutral
• Formula: C₈H₉N₅O₄S
• SMILES: S=C(NC1=CNC(=O)NC1=O)NNC(C(O)=O)=C
• InChI: InChI=1/C8H9N5O4S/c1-3(6(15)16)12-13-8(18)10-4-2-9-7(17)11-5(4)14/h2,12H,1H2,(H,15,16)(H2,10,13,18)(H2,9,11,14,17)

Potential Energy
Epot(MMFF94)=63.672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 271.257 g/mol
• logS: -1.78237
• SlogP: -1.7658
• Reactive groups: 1

Topological Properties

• Globularity: 0.0447428
• Sterimol/B1: 2.9248
• Sterimol/B2: 3.49229
• Sterimol/B3: 3.71036
• Sterimol/B4: 5.05124
• Sterimol/L: 15.1323

Surface and Volume Properties

• Accessible surface: 448.762
• Positive charged surface: 217.86
• Negative charged surface: 230.902
• Volume: 212.875
• Hydrophobic surface: 76.0908
• Hydrophilic surface: 372.6712

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0