NCID-ZINC05180938

MMsINC code: MMs02446295

• Type: Neutral
• Formula: C₁₁H₁₃ClN₄O₄
• SMILES: Clc1cc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
• InChI: InChI=1/C11H13ClN4O4/c12-4-1-6(13)15-10-7(4)14-3-16(10)11-9(19)8(18)5(2-17)20-11/h1,3,5,8-9,11,17-19H,2H2,(H2,13,15)/t5-,8+,9-,11-/m0/s1

Potential Energy
Epot(MMFF94)=75.2524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.702 g/mol
• logS: -2.00853
• SlogP: -0.6261
• Reactive groups: 0

Topological Properties

• Globularity: 0.077309
• Sterimol/B1: 3.47863
• Sterimol/B2: 3.54206
• Sterimol/B3: 4.59319
• Sterimol/B4: 4.61895
• Sterimol/L: 13.8069

Surface and Volume Properties

• Accessible surface: 495.975
• Positive charged surface: 325.135
• Negative charged surface: 170.84
• Volume: 245.625
• Hydrophobic surface: 245.827
• Hydrophilic surface: 250.148

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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