PUBCHEM-ZINC03873381

MMsINC code: MMs03081886

• Type: Neutral
• Formula: C₁₇H₂₃N₇O₅
• SMILES: O=C1N(C)C(=O)NC(C1)C(=O)NC(Cc1nc[nH]c1)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=82.2198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.415 g/mol
• logS: -1.57301
• SlogP: -2.14643
• Reactive groups: 0

Topological Properties

• Globularity: 0.155762
• Sterimol/B1: 2.36165
• Sterimol/B2: 3.36294
• Sterimol/B3: 6.07442
• Sterimol/B4: 7.74447
• Sterimol/L: 15.1452

Surface and Volume Properties

• Accessible surface: 622.023
• Positive charged surface: 456.813
• Negative charged surface: 165.21
• Volume: 353.625
• Hydrophobic surface: 352.69
• Hydrophilic surface: 269.333

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1
• Oprea's lead like rule: 1