NCID-ZINC05955995

MMsINC code: MMs02513306

• Type: Neutral
• Formula: C₁₇H₂₁N₅O₅
• SMILES: O1C(CO)C(O)CC1N1C=C(N=NNCCc2ccccc2)C(=O)NC1=O
• InChI: InChI=1/C17H21N5O5/c23-10-14-13(24)8-15(27-14)22-9-12(16(25)19-17(22)26)20-21-18-7-6-11-4-2-1-3-5-11/h1-5,9,13-15,23-24H,6-8,10H2,(H,18,20)(H,19,25,26)/t13-,14+,15-/m1/s1

Potential Energy
Epot(MMFF94)=77.5233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.385 g/mol
• logS: -1.90759
• SlogP: 0.04727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0820554
• Sterimol/B1: 3.72783
• Sterimol/B2: 3.73019
• Sterimol/B3: 3.86876
• Sterimol/B4: 7.98544
• Sterimol/L: 17.6027

Surface and Volume Properties

• Accessible surface: 647.188
• Positive charged surface: 404.51
• Negative charged surface: 242.678
• Volume: 334.625
• Hydrophobic surface: 431.595
• Hydrophilic surface: 215.593

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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