PUBCHEM-ZINC04533777

MMsINC code: MMs03130776

• Type: Neutral
• Formula: C₁₅H₂₁N₅O₅
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C(N)C)C)C
• InChI: InChI=1/C15H21N5O5/c1-8(16)13(21)17-9(2)14(22)18-10(3)15(23)19-11-4-6-12(7-5-11)20(24)25/h4-10H,16H2,1-3H3,(H,17,21)(H,18,22)(H,19,23)/t8-,9+,10+/m1/s1

Potential Energy
Epot(MMFF94)=106.086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.363 g/mol
• logS: -3.39533
• SlogP: -0.1101
• Reactive groups: 0

Topological Properties

• Globularity: 0.0282873
• Sterimol/B1: 2.17399
• Sterimol/B2: 3.89037
• Sterimol/B3: 4.78404
• Sterimol/B4: 5.23119
• Sterimol/L: 20.7183

Surface and Volume Properties

• Accessible surface: 622.103
• Positive charged surface: 356.252
• Negative charged surface: 265.851
• Volume: 319
• Hydrophobic surface: 317.537
• Hydrophilic surface: 304.566

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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