PUBCHEM-ZINC03657054

MMsINC code: MMs03035350

• Type: Neutral
• Formula: C₁₆H₁₇N₅O₉
• SMILES: OC(=O)C(NC(=O)C1N(CCC1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CC(=O)N
• 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)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=122.585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.338 g/mol
• logS: -3.88675
• SlogP: -0.4476
• Reactive groups: 0

Topological Properties

• Globularity: 0.10121
• Sterimol/B1: 4.3449
• Sterimol/B2: 4.59732
• Sterimol/B3: 4.81373
• Sterimol/B4: 6.42262
• Sterimol/L: 16.8721

Surface and Volume Properties

• Accessible surface: 630.803
• Positive charged surface: 320.052
• Negative charged surface: 310.751
• Volume: 339
• Hydrophobic surface: 240.556
• Hydrophilic surface: 390.247

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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