PUBCHEM-ZINC03873380

MMsINC code: MMs03081884

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=67.5397 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: 0.151673
• Sterimol/B1: 2.12853
• Sterimol/B2: 3.1988
• Sterimol/B3: 6.12492
• Sterimol/B4: 7.76019
• Sterimol/L: 15.0868

Surface and Volume Properties

• Accessible surface: 629.565
• Positive charged surface: 464.434
• Negative charged surface: 165.13
• Volume: 354.5
• Hydrophobic surface: 360.8
• Hydrophilic surface: 268.765

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