NCID-ZINC05732882

MMsINC code: MMs02491767

• Type: Neutral
• Formula: C₁₃H₂₀BrN₅O₅
• SMILES: BrC1(C)C(OC(C)C)N(C2OC(CO)C(N=[N+]=[N-])C2)C(=O)NC1=O
• InChI: InChI=1/C13H20BrN5O5/c1-6(2)23-11-13(3,14)10(21)16-12(22)19(11)9-4-7(17-18-15)8(5-20)24-9/h6-9,11,20H,4-5H2,1-3H3,(H,16,21,22)/t7-,8-,9-,11+,13+/m0/s1

Potential Energy
Epot(MMFF94)=36.0849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.237 g/mol
• logS: -2.47058
• SlogP: 1.649
• Reactive groups: 1

Topological Properties

• Globularity: 0.355426
• Sterimol/B1: 2.36699
• Sterimol/B2: 4.53124
• Sterimol/B3: 5.23134
• Sterimol/B4: 8.01041
• Sterimol/L: 12.2977

Surface and Volume Properties

• Accessible surface: 534.51
• Positive charged surface: 298.028
• Negative charged surface: 236.482
• Volume: 315.625
• Hydrophobic surface: 219.03
• Hydrophilic surface: 315.48

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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