PUBCHEM-ZINC03657057

MMsINC code: MMs03035357

• Type: Ionized
• Formula: C₁₆H₁₆N₅O₉-
• SMILES: O=C(N1CCCC1C(=O)NC(CC(=O)N)C(=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1/C16H17N5O9/c17-13(22)7-11(16(25)26)18-14(23)12-2-1-3-19(12)15(24)8-4-9(20(27)28)6-10(5-8)21(29)30/h4-6,11-12H,1-3,7H2,(H2,17,22)(H,18,23)(H,25,26)/p-1/t11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=84.2873 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.33 g/mol
• logS: -4.1472
• SlogP: -1.7823
• Reactive groups: 0

Topological Properties

• Globularity: 0.154657
• Sterimol/B1: 3.85895
• Sterimol/B2: 4.96844
• Sterimol/B3: 6.12303
• Sterimol/B4: 6.6707
• Sterimol/L: 16.7709

Surface and Volume Properties

• Accessible surface: 611.127
• Positive charged surface: 271.426
• Negative charged surface: 339.701
• Volume: 338.5
• Hydrophobic surface: 249.218
• Hydrophilic surface: 361.909

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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