SIAL-ZINC04536713

MMsINC code: MMs03919428

• Type: Neutral
• Formula: C₁₆H₂₁ClN₄O₄
• SMILES: Clc1nc2n(cnc2c(NC2CCCC2)c1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C16H21ClN4O4/c17-11-5-9(19-8-3-1-2-4-8)12-15(20-11)21(7-18-12)16-14(24)13(23)10(6-22)25-16/h5,7-8,10,13-14,16,22-24H,1-4,6H2,(H,19,20)/t10-,13+,14+,16+/m0/s1

Potential Energy
Epot(MMFF94)=124.083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.821 g/mol
• logS: -3.04003
• SlogP: 1.1462
• Reactive groups: 0

Topological Properties

• Globularity: 0.0482513
• Sterimol/B1: 3.03496
• Sterimol/B2: 3.88962
• Sterimol/B3: 4.58615
• Sterimol/B4: 6.63807
• Sterimol/L: 16.3851

Surface and Volume Properties

• Accessible surface: 601.664
• Positive charged surface: 403.018
• Negative charged surface: 198.646
• Volume: 320.125
• Hydrophobic surface: 403.884
• Hydrophilic surface: 197.78

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