NCID-ZINC05086634

MMsINC code: MMs02439558

• Type: Neutral
• Formula: C₁₃H₁₅N₃O₇
• SMILES: OC(=O)C(NC(=O)c1cc([N+](=O)[O-])c(NC)cc1)CCC(O)=O
• InChI: InChI=1/C13H15N3O7/c1-14-8-3-2-7(6-10(8)16(22)23)12(19)15-9(13(20)21)4-5-11(17)18/h2-3,6,9,14H,4-5H2,1H3,(H,15,19)(H,17,18)(H,20,21)/t9-/m1/s1

Potential Energy
Epot(MMFF94)=72.4242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.277 g/mol
• logS: -2.19307
• SlogP: 0.6843
• Reactive groups: 0

Topological Properties

• Globularity: 0.0860589
• Sterimol/B1: 2.71103
• Sterimol/B2: 3.37674
• Sterimol/B3: 5.29266
• Sterimol/B4: 6.56069
• Sterimol/L: 14.7807

Surface and Volume Properties

• Accessible surface: 554.145
• Positive charged surface: 314.514
• Negative charged surface: 239.632
• Volume: 273.125
• Hydrophobic surface: 244.46
• Hydrophilic surface: 309.685

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1