PUBCHEM-ZINC06524899

MMsINC code: MMs03782949

• Type: Neutral
• Formula: C₉H₁₁N₃O₅
• SMILES: O1C(C2OC2C1N1C=CC(=NC1=O)NO)CO
• InChI: InChI=1/C9H11N3O5/c13-3-4-6-7(17-6)8(16-4)12-2-1-5(11-15)10-9(12)14/h1-2,4,6-8,13,15H,3H2,(H,10,11,14)/t4-,6+,7+,8-/m1/s1

Potential Energy
Epot(MMFF94)=69.524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 241.203 g/mol
• logS: -0.57236
• SlogP: -1.2024
• Reactive groups: 1

Topological Properties

• Globularity: 0.0952376
• Sterimol/B1: 2.60594
• Sterimol/B2: 2.76927
• Sterimol/B3: 4.53576
• Sterimol/B4: 4.56158
• Sterimol/L: 13.3328

Surface and Volume Properties

• Accessible surface: 419.563
• Positive charged surface: 268.434
• Negative charged surface: 151.129
• Volume: 199
• Hydrophobic surface: 202.345
• Hydrophilic surface: 217.218

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1