NCID-ZINC06040246

MMsINC code: MMs02518497

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccc(OC)cc3)c2nc1
• InChI: InChI=1/C18H21N5O5/c1-27-11-4-2-10(3-5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/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)=132.999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.396 g/mol
• logS: -2.85654
• SlogP: 0.4204
• Reactive groups: 0

Topological Properties

• Globularity: 0.0419094
• Sterimol/B1: 3.05604
• Sterimol/B2: 3.37426
• Sterimol/B3: 4.51538
• Sterimol/B4: 8.05606
• Sterimol/L: 19.1051

Surface and Volume Properties

• Accessible surface: 645.43
• Positive charged surface: 485.225
• Negative charged surface: 160.204
• Volume: 346.125
• Hydrophobic surface: 393.21
• Hydrophilic surface: 252.22

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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