NCID-ZINC05386476

MMsINC code: MMs02457696

• Type: Neutral
• Formula: C₁₂H₁₄BrN₅O₅
• SMILES: BrCC(=O)NCC1OC(n2c3N=CNC(=O)c3nc2)C(O)C1O
• InChI: InChI=1/C12H14BrN5O5/c13-1-6(19)14-2-5-8(20)9(21)12(23-5)18-4-17-7-10(18)15-3-16-11(7)22/h3-5,8-9,12,20-21H,1-2H2,(H,14,19)(H,15,16,22)/t5-,8+,9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=104.148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.178 g/mol
• logS: -2.08337
• SlogP: -1.4879
• Reactive groups: 1

Topological Properties

• Globularity: 0.0561105
• Sterimol/B1: 2.66978
• Sterimol/B2: 3.99544
• Sterimol/B3: 4.40973
• Sterimol/B4: 5.45069
• Sterimol/L: 17.1031

Surface and Volume Properties

• Accessible surface: 548.949
• Positive charged surface: 337.982
• Negative charged surface: 210.967
• Volume: 284.5
• Hydrophobic surface: 189.182
• Hydrophilic surface: 359.767

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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