NCID-ZINC01734982

MMsINC code: MMs02357145

• Type: Neutral
• Formula: C₂₁H₂₂BrN₇O₅
• SMILES: Brc1c(N)c2nc(cnc2nc1N)CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C21H22BrN7O5/c1-29(9-11-8-25-19-17(26-11)16(23)15(22)18(24)28-19)12-4-2-10(3-5-12)20(32)27-13(21(33)34)6-7-14(30)31/h2-5,8,13H,6-7,9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=156.963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.355 g/mol
• logS: -4.0487
• SlogP: 1.9023
• Reactive groups: 0

Topological Properties

• Globularity: 0.0436952
• Sterimol/B1: 2.50229
• Sterimol/B2: 3.25131
• Sterimol/B3: 4.26403
• Sterimol/B4: 10.3979
• Sterimol/L: 20.391

Surface and Volume Properties

• Accessible surface: 758.08
• Positive charged surface: 451.595
• Negative charged surface: 306.486
• Volume: 428
• Hydrophobic surface: 372.577
• Hydrophilic surface: 385.503

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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