CHEMSTAR-ZINC04181856

MMsINC code: MMs01110856

• Type: Ionized
• Formula: C₁₃H₁₁N₃O₉-2
• SMILES: O=C(NC(CCC(=O)[O-])C(=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C
• InChI: InChI=1/C13H13N3O9/c1-6-8(4-7(15(22)23)5-10(6)16(24)25)12(19)14-9(13(20)21)2-3-11(17)18/h4-5,9H,2-3H2,1H3,(H,14,19)(H,17,18)(H,20,21)/p-2/t9-/m0/s1

Potential Energy
Epot(MMFF94)=89.3022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.243 g/mol
• logS: -3.86821
• SlogP: -1.81018
• Reactive groups: 0

Topological Properties

• Globularity: 0.135043
• Sterimol/B1: 2.78851
• Sterimol/B2: 3.01207
• Sterimol/B3: 5.28329
• Sterimol/B4: 7.9219
• Sterimol/L: 12.5682

Surface and Volume Properties

• Accessible surface: 535.181
• Positive charged surface: 181.752
• Negative charged surface: 353.429
• Volume: 275
• Hydrophobic surface: 168.051
• Hydrophilic surface: 367.13

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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