PUBCHEM-ZINC03873325

MMsINC code: MMs03081861

• Type: Neutral
• Formula: C₁₆H₂₁N₅O₅
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1nc[nH]c1)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C16H21N5O5/c22-13-4-3-10(19-13)14(23)20-11(6-9-7-17-8-18-9)15(24)21-5-1-2-12(21)16(25)26/h7-8,10-12H,1-6H2,(H,17,18)(H,19,22)(H,20,23)(H,25,26)/t10-,11+,12-/m0/s1

Potential Energy
Epot(MMFF94)=101.404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.374 g/mol
• logS: -1.36952
• SlogP: -1.20883
• Reactive groups: 0

Topological Properties

• Globularity: 0.0720711
• Sterimol/B1: 2.37545
• Sterimol/B2: 3.26651
• Sterimol/B3: 4.05544
• Sterimol/B4: 8.4404
• Sterimol/L: 15.4541

Surface and Volume Properties

• Accessible surface: 576.249
• Positive charged surface: 406.398
• Negative charged surface: 169.851
• Volume: 320.5
• Hydrophobic surface: 319.626
• Hydrophilic surface: 256.623

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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