NCID-ZINC04878849

MMsINC code: MMs02411716

• Type: Ionized
• Formula: C₉H₆N₅O₅-
• SMILES: O=C1NC2=C(N=C1CC(=O)C(=O)[O-])N=C(NC2=O)N
• InChI: InChI=1/C9H7N5O5/c10-9-13-5-4(7(17)14-9)12-6(16)2(11-5)1-3(15)8(18)19/h1H2,(H,12,16)(H,18,19)(H3,10,11,13,14,17)/p-1

Potential Energy
Epot(MMFF94)=15.0464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.177 g/mol
• logS: -2.25121
• SlogP: -4.1201
• Reactive groups: 0

Topological Properties

• Globularity: 0.0478296
• Sterimol/B1: 2.09765
• Sterimol/B2: 3.98734
• Sterimol/B3: 4.23774
• Sterimol/B4: 4.47554
• Sterimol/L: 13.4683

Surface and Volume Properties

• Accessible surface: 428.476
• Positive charged surface: 226.716
• Negative charged surface: 201.76
• Volume: 199.875
• Hydrophobic surface: 43.645
• Hydrophilic surface: 384.831

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0