NCID-ZINC05640717

MMsINC code: MMs02481901

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₇
• SMILES: O1C(CNC(=O)N(N=O)C)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C11H15N5O7/c1-15(14-22)10(20)12-4-5-7(18)8(19)9(23-5)16-3-2-6(17)13-11(16)21/h2-3,5,7-9,18-19H,4H2,1H3,(H,12,20)(H,13,17,21)/t5-,7-,8+,9-/m1/s1

Potential Energy
Epot(MMFF94)=52.3623 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.269 g/mol
• logS: -0.52133
• SlogP: -2.1786
• Reactive groups: 0

Topological Properties

• Globularity: 0.104206
• Sterimol/B1: 3.24824
• Sterimol/B2: 3.68933
• Sterimol/B3: 4.14351
• Sterimol/B4: 6.89078
• Sterimol/L: 15.0807

Surface and Volume Properties

• Accessible surface: 534.696
• Positive charged surface: 333.463
• Negative charged surface: 201.233
• Volume: 262.75
• Hydrophobic surface: 292.169
• Hydrophilic surface: 242.527

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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