NCID-ZINC05801005

MMsINC code: MMs02497802

• Type: Neutral
• Formula: C₁₁H₁₂N₄O₇
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC([N+](=O)[O-])=CC(=O)c2nc1
• InChI: InChI=1/C11H12N4O7/c16-2-5-8(18)9(19)11(22-5)14-3-12-7-4(17)1-6(15(20)21)13-10(7)14/h1,3,5,8-9,11,16,18-19H,2H2,(H,13,17)/t5-,8+,9+,11-/m0/s1

Potential Energy
Epot(MMFF94)=124.672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.238 g/mol
• logS: -1.55013
• SlogP: -1.6836
• Reactive groups: 1

Topological Properties

• Globularity: 0.0943417
• Sterimol/B1: 3.6425
• Sterimol/B2: 3.97777
• Sterimol/B3: 4.12167
• Sterimol/B4: 5.20307
• Sterimol/L: 14.3915

Surface and Volume Properties

• Accessible surface: 488.566
• Positive charged surface: 285.872
• Negative charged surface: 202.694
• Volume: 242.75
• Hydrophobic surface: 184.474
• Hydrophilic surface: 304.092

Pharmacophoric Properties

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