PUBCHEM-ZINC06524323

MMsINC code: MMs03782410

• Type: Neutral
• Formula: C₁₅H₁₉ClN₄O₄
• SMILES: Clc1nc2n(cnc2c(NC2CCC2)c1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C15H19ClN4O4/c16-10-4-8(18-7-2-1-3-7)11-14(19-10)20(6-17-11)15-13(23)12(22)9(5-21)24-15/h4,6-7,9,12-13,15,21-23H,1-3,5H2,(H,18,19)/t9-,12-,13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=109.088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.794 g/mol
• logS: -2.83826
• SlogP: 0.7561
• Reactive groups: 0

Topological Properties

• Globularity: 0.0405942
• Sterimol/B1: 2.9297
• Sterimol/B2: 3.82576
• Sterimol/B3: 4.48162
• Sterimol/B4: 6.38706
• Sterimol/L: 16.6507

Surface and Volume Properties

• Accessible surface: 593.366
• Positive charged surface: 277.222
• Negative charged surface: 152.472
• Volume: 307.125
• Hydrophobic surface: 400.693
• Hydrophilic surface: 192.673

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