PUBCHEM-ZINC06524324

MMsINC code: MMs03782412

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=106.01 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: 0.0427183
• Sterimol/B1: 2.68012
• Sterimol/B2: 4.3714
• Sterimol/B3: 4.50433
• Sterimol/B4: 6.13856
• Sterimol/L: 17.281

Surface and Volume Properties

• Accessible surface: 614.742
• Positive charged surface: 426.882
• Negative charged surface: 187.86
• Volume: 323.25
• Hydrophobic surface: 420.298
• Hydrophilic surface: 194.444

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