NCID-ZINC04721825

MMsINC code: MMs02397248

• Type: Neutral
• Formula: C₄H₇N₅O₅
• SMILES: OC(=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)

Potential Energy
Epot(MMFF94)=-8.32077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 205.13 g/mol
• logS: -0.98883
• SlogP: -0.83943
• Reactive groups: 1

Topological Properties

• Globularity: 0.0771933
• Sterimol/B1: 2.68063
• Sterimol/B2: 2.95799
• Sterimol/B3: 3.56074
• Sterimol/B4: 4.75316
• Sterimol/L: 12.855

Surface and Volume Properties

• Accessible surface: 359.408
• Positive charged surface: 150.021
• Negative charged surface: 209.387
• Volume: 150.5
• Hydrophobic surface: 105.001
• Hydrophilic surface: 254.407

Pharmacophoric Properties

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