LOPAC-ZINC04475299

MMsINC code: MMs02126373

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccccc3C)c2nc1
• InChI: InChI=1/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14+,15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=106.553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.397 g/mol
• logS: -3.28008
• SlogP: 0.72022
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658141
• Sterimol/B1: 2.16393
• Sterimol/B2: 3.83447
• Sterimol/B3: 6.26575
• Sterimol/B4: 6.34111
• Sterimol/L: 18.1831

Surface and Volume Properties

• Accessible surface: 638.77
• Positive charged surface: 456.74
• Negative charged surface: 182.03
• Volume: 339.75
• Hydrophobic surface: 399.711
• Hydrophilic surface: 239.059

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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