NCID-ZINC05541110

MMsINC code: MMs02471858

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₅
• SMILES: O(C)c1ccc(N=NC(=O)NC(CC(C)C)C(=O)NC(C(O)=O)C)cc1
• InChI: InChI=1/C17H24N4O5/c1-10(2)9-14(15(22)18-11(3)16(23)24)19-17(25)21-20-12-5-7-13(26-4)8-6-12/h5-8,10-11,14H,9H2,1-4H3,(H,18,22)(H,19,25)(H,23,24)/b21-20+/t11-,14+/m0/s1

Potential Energy
Epot(MMFF94)=93.4582 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.402 g/mol
• logS: -3.78777
• SlogP: 2.4925
• Reactive groups: 0

Topological Properties

• Globularity: 0.0802439
• Sterimol/B1: 2.04599
• Sterimol/B2: 3.07692
• Sterimol/B3: 5.20621
• Sterimol/B4: 8.13539
• Sterimol/L: 19.7091

Surface and Volume Properties

• Accessible surface: 641.457
• Positive charged surface: 413.535
• Negative charged surface: 227.922
• Volume: 342.625
• Hydrophobic surface: 409.845
• Hydrophilic surface: 231.612

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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