NCID-ZINC04721825

MMsINC code: MMs02397249

• Type: Ionized
• Formula: C₄H₆N₅O₅-
• SMILES: O=C([O-])CCN(N=O)C(N[N+](=O)[O-])=N
• InChI: InChI=1/C4H7N5O5/c5-4(6-9(13)14)8(7-12)2-1-3(10)11/h1-2H2,(H2,5,6)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=-24.2913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 204.122 g/mol
• logS: -1.24928
• SlogP: -2.17413
• Reactive groups: 1

Topological Properties

• Globularity: 0.0864425
• Sterimol/B1: 2.85582
• Sterimol/B2: 2.97396
• Sterimol/B3: 3.16835
• Sterimol/B4: 4.73555
• Sterimol/L: 12.5821

Surface and Volume Properties

• Accessible surface: 359.985
• Positive charged surface: 122.037
• Negative charged surface: 237.948
• Volume: 147.625
• Hydrophobic surface: 102.786
• Hydrophilic surface: 257.199

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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