NCID-ZINC05732894

MMsINC code: MMs02491782

• Type: Neutral
• Formula: C₁₃H₂₀ClN₅O₅
• SMILES: ClC1(C)C(OC(C)C)N(C2OC(CO)C(N=[N+]=[N-])C2)C(=O)NC1=O
• InChI: InChI=1/C13H20ClN5O5/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)=32.679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.786 g/mol
• logS: -2.14233
• SlogP: 1.4929
• Reactive groups: 1

Topological Properties

• Globularity: 0.313819
• Sterimol/B1: 2.80847
• Sterimol/B2: 3.0718
• Sterimol/B3: 5.80291
• Sterimol/B4: 7.2311
• Sterimol/L: 11.8426

Surface and Volume Properties

• Accessible surface: 543.043
• Positive charged surface: 307.134
• Negative charged surface: 235.91
• Volume: 306.875
• Hydrophobic surface: 230.247
• Hydrophilic surface: 312.796

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