OTAVA-ZINC01783009

MMsINC code: MMs02562497

• Type: Ionized
• Formula: C₈H₈N₅O₄S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=24.1389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.249 g/mol
• logS: -2.04282
• SlogP: -3.1005
• Reactive groups: 1

Topological Properties

• Globularity: 0.0856296
• Sterimol/B1: 2.12553
• Sterimol/B2: 3.91322
• Sterimol/B3: 5.25059
• Sterimol/B4: 5.83992
• Sterimol/L: 13.0643

Surface and Volume Properties

• Accessible surface: 451.63
• Positive charged surface: 202.192
• Negative charged surface: 249.437
• Volume: 214
• Hydrophobic surface: 77.9469
• Hydrophilic surface: 373.6831

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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