NCID-ZINC05822750

MMsINC code: MMs02502645

• Type: Neutral
• Formula: C₂₅H₂₉N₈O₈P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(OCCC#N)(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C25H29N8O8P/c1-15-13-33(25(36)29-23(15)34)22-11-19(30-32-27)21(41-22)14-40-42(37,39-9-5-8-26)31-20(24(35)38-2)10-16-12-28-18-7-4-3-6-17(16)18/h3-4,6-7,12-13,19-22,28H,5,9-11,14H2,1-2H3,(H,31,37)(H,29,34,36)/t19-,20+,21+,22-,42-/m1/s1

Potential Energy
Epot(MMFF94)=36.5379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.529 g/mol
• logS: -3.36897
• SlogP: 2.07585
• Reactive groups: 1

Topological Properties

• Globularity: 0.115452
• Sterimol/B1: 3.46157
• Sterimol/B2: 4.69826
• Sterimol/B3: 4.92528
• Sterimol/B4: 10.0853
• Sterimol/L: 19.6953

Surface and Volume Properties

• Accessible surface: 833.442
• Positive charged surface: 516.617
• Negative charged surface: 314.044
• Volume: 513.25
• Hydrophobic surface: 499.902
• Hydrophilic surface: 333.54

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• 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