NCID-ZINC06006099

MMsINC code: MMs02516037

• Type: Neutral
• Formula: C₂₁H₂₄BrN₄O₉P
• SMILES: BrC1=CN(C2OC(COP(O)(=O)NC(Cc3c4c([nH]c3)cccc4)C(OC)=O)C(O)C2)C(=O)NC1=O
• InChI: InChI=1/C21H24BrN4O9P/c1-33-20(29)15(6-11-8-23-14-5-3-2-4-12(11)14)25-36(31,32)34-10-17-16(27)7-18(35-17)26-9-13(22)19(28)24-21(26)30/h2-5,8-9,15-18,23,27H,6-7,10H2,1H3,(H,24,28,30)(H2,25,31,32)/t15-,16+,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=41.9629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 587.32 g/mol
• logS: -3.53797
• SlogP: 0.26127
• Reactive groups: 0

Topological Properties

• Globularity: 0.0821779
• Sterimol/B1: 3.00942
• Sterimol/B2: 3.09451
• Sterimol/B3: 4.75087
• Sterimol/B4: 7.81419
• Sterimol/L: 19.2013

Surface and Volume Properties

• Accessible surface: 725.67
• Positive charged surface: 405.114
• Negative charged surface: 317.803
• Volume: 454
• Hydrophobic surface: 470.516
• Hydrophilic surface: 255.154

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0