NCID-ZINC05801008

MMsINC code: MMs02497806

• 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)=113.787 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: 0.0772363
• Sterimol/B1: 3.50297
• Sterimol/B2: 3.56751
• Sterimol/B3: 3.93288
• Sterimol/B4: 5.12991
• Sterimol/L: 14.3876

Surface and Volume Properties

• Accessible surface: 491.207
• Positive charged surface: 279.739
• Negative charged surface: 211.468
• Volume: 242.125
• Hydrophobic surface: 179.997
• Hydrophilic surface: 311.21

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