PUBCHEM-ZINC05116244

MMsINC code: MMs03204002

• Type: Neutral
• Formula: C₁₇H₁₈N₄O₆
• SMILES: O=C1NC(=O)N=C2N(c3cc(C)c(cc3N=C12)C)CC(O)C(O)C(O)C=O
• InChI: InChI=1/C17H18N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,6,11-12,14,23-25H,5H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

Potential Energy
Epot(MMFF94)=107.278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.353 g/mol
• logS: -3.31768
• SlogP: -0.87416
• Reactive groups: 1

Topological Properties

• Globularity: 0.0649861
• Sterimol/B1: 3.05517
• Sterimol/B2: 3.47501
• Sterimol/B3: 3.48975
• Sterimol/B4: 9.03795
• Sterimol/L: 14.6601

Surface and Volume Properties

• Accessible surface: 572.764
• Positive charged surface: 341.823
• Negative charged surface: 230.942
• Volume: 320.625
• Hydrophobic surface: 264.247
• Hydrophilic surface: 308.517

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1