NCID-ZINC01568867

MMsINC code: MMs02229595

• Type: Neutral
• Formula: C₂₁H₂₀ClN₇O₇
• SMILES: ClCC(=O)N(Cc1nc2c(nc1)N=C(NC2=O)N)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C21H20ClN7O7/c22-7-14(30)29(9-11-8-24-17-16(25-11)19(34)28-21(23)27-17)12-3-1-10(2-4-12)18(33)26-13(20(35)36)5-6-15(31)32/h1-4,8,13H,5-7,9H2,(H,26,33)(H,31,32)(H,35,36)(H3,23,24,27,28,34)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=97.1913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.886 g/mol
• logS: -3.09026
• SlogP: 0.2524
• Reactive groups: 1

Topological Properties

• Globularity: 0.0759268
• Sterimol/B1: 2.33459
• Sterimol/B2: 4.60102
• Sterimol/B3: 6.69555
• Sterimol/B4: 9.63719
• Sterimol/L: 16.5466

Surface and Volume Properties

• Accessible surface: 774.924
• Positive charged surface: 451.063
• Negative charged surface: 323.861
• Volume: 427.625
• Hydrophobic surface: 248.902
• Hydrophilic surface: 526.022

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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: 2
• Oprea's lead like rule: 0