ANALYTICONDISCOVERY-ZINC08299605

MMsINC code: MMs00040997

• Type: Neutral
• Formula: C₁₆H₁₆BrN₃O₅
• SMILES: Brc1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(O)=O)C2=O)cc1
• InChI: InChI=1/C16H16BrN3O5/c17-8-1-2-10-9(7-8)16(25)20-6-5-11(14(20)15(24)19-10)18-12(21)3-4-13(22)23/h1-2,7,11,14H,3-6H2,(H,18,21)(H,19,24)(H,22,23)/t11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=70.1088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.224 g/mol
• logS: -3.1492
• SlogP: 0.9653
• Reactive groups: 0

Topological Properties

• Globularity: 0.0732679
• Sterimol/B1: 2.42251
• Sterimol/B2: 4.29233
• Sterimol/B3: 4.51059
• Sterimol/B4: 7.21946
• Sterimol/L: 18.5785

Surface and Volume Properties

• Accessible surface: 596.372
• Positive charged surface: 323.482
• Negative charged surface: 272.891
• Volume: 317.375
• Hydrophobic surface: 368.458
• Hydrophilic surface: 227.914

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1