NCID-ZINC04621954

MMsINC code: MMs02392173

• Type: Neutral
• Formula: C₁₉H₁₈IN₇O₆
• SMILES: Ic1cc(ccc1NCc1nc2c(nc1)N=C(NC2=O)N)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C19H18IN7O6/c20-10-5-8(16(30)25-12(18(32)33)3-4-13(28)29)1-2-11(10)22-6-9-7-23-15-14(24-9)17(31)27-19(21)26-15/h1-2,5,7,12,22H,3-4,6H2,(H,25,30)(H,28,29)(H,32,33)(H3,21,23,26,27,31)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=82.2193 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.3 g/mol
• logS: -3.01686
• SlogP: 0.6971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0279617
• Sterimol/B1: 2.26519
• Sterimol/B2: 2.52903
• Sterimol/B3: 5.81217
• Sterimol/B4: 8.01849
• Sterimol/L: 21.3899

Surface and Volume Properties

• Accessible surface: 754.542
• Positive charged surface: 415.838
• Negative charged surface: 338.704
• Volume: 405.25
• Hydrophobic surface: 317.306
• Hydrophilic surface: 437.236

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0