NCID-ZINC05437284

MMsINC code: MMs02461880

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

Potential Energy
Epot(MMFF94)=51.1012 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: 0.311386
• Sterimol/B1: 3.57491
• Sterimol/B2: 4.13828
• Sterimol/B3: 4.48153
• Sterimol/B4: 7.71419
• Sterimol/L: 11.3517

Surface and Volume Properties

• Accessible surface: 491.86
• Positive charged surface: 308.376
• Negative charged surface: 183.484
• Volume: 260.75
• Hydrophobic surface: 260.609
• Hydrophilic surface: 231.251

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