NCID-ZINC04878841

MMsINC code: MMs02411711

• Type: Neutral
• Formula: C₅H₄N₄O₅
• SMILES: O=C1NC(=NC(C(O)=O)=C1[N+](=O)[O-])N
• InChI: InChI=1/C5H4N4O5/c6-5-7-1(4(11)12)2(9(13)14)3(10)8-5/h(H,11,12)(H3,6,7,8,10)

Potential Energy
Epot(MMFF94)=-3.22233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.11 g/mol
• logS: -1.73471
• SlogP: -1.9962
• Reactive groups: 1

Topological Properties

• Globularity: 0.0371967
• Sterimol/B1: 2.69007
• Sterimol/B2: 3.04078
• Sterimol/B3: 3.73946
• Sterimol/B4: 4.3747
• Sterimol/L: 9.84086

Surface and Volume Properties

• Accessible surface: 332.88
• Positive charged surface: 164.535
• Negative charged surface: 168.345
• Volume: 139.375
• Hydrophobic surface: 6.20909
• Hydrophilic surface: 326.67091

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1