NCID-ZINC06006048

MMsINC code: MMs02516034

• Type: Neutral
• Formula: C₂₁H₂₄FN₄O₉P
• SMILES: P(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(O)(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C21H24FN4O9P/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-/m1/s1

Potential Energy
Epot(MMFF94)=20.2506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.414 g/mol
• logS: -2.76813
• SlogP: -0.16413
• Reactive groups: 0

Topological Properties

• Globularity: 0.163635
• Sterimol/B1: 4.1578
• Sterimol/B2: 5.42724
• Sterimol/B3: 5.47756
• Sterimol/B4: 5.76854
• Sterimol/L: 17.8557

Surface and Volume Properties

• Accessible surface: 707.991
• Positive charged surface: 447.73
• Negative charged surface: 257.397
• Volume: 431.625
• Hydrophobic surface: 416.282
• Hydrophilic surface: 291.709

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