IFLAB-ZINC05258396

MMsINC code: MMs02087485

• Type: Neutral
• Formula: C₁₄H₂₀N₄O₅
• SMILES: OC(=O)C(NCCCN)CC(=O)Nc1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1/C14H20N4O5/c1-9-3-4-10(18(22)23)7-11(9)17-13(19)8-12(14(20)21)16-6-2-5-15/h3-4,7,12,16H,2,5-6,8,15H2,1H3,(H,17,19)(H,20,21)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=71.5789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.337 g/mol
• logS: -2.0755
• SlogP: 0.62342
• Reactive groups: 0

Topological Properties

• Globularity: 0.0313087
• Sterimol/B1: 2.80935
• Sterimol/B2: 2.91152
• Sterimol/B3: 4.83297
• Sterimol/B4: 8.04005
• Sterimol/L: 14.9214

Surface and Volume Properties

• Accessible surface: 576.62
• Positive charged surface: 360.631
• Negative charged surface: 215.989
• Volume: 294.5
• Hydrophobic surface: 309.723
• Hydrophilic surface: 266.897

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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