PUBCHEM-ZINC03871354

MMsINC code: MMs03080417

• Type: Neutral
• Formula: C₁₈H₂₁N₇O₄
• SMILES: O1C(C(=O)NC)C(O)C(O)C1n1c2ncnc(NCc3ccc(N)cc3)c2nc1
• InChI: InChI=1/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13-,14-,18+/m0/s1

Potential Energy
Epot(MMFF94)=108.404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.411 g/mol
• logS: -2.90215
• SlogP: -0.2523
• Reactive groups: 0

Topological Properties

• Globularity: 0.0373094
• Sterimol/B1: 2.13994
• Sterimol/B2: 3.47572
• Sterimol/B3: 4.2108
• Sterimol/B4: 8.42412
• Sterimol/L: 21.0127

Surface and Volume Properties

• Accessible surface: 673.214
• Positive charged surface: 509.403
• Negative charged surface: 163.811
• Volume: 356.75
• Hydrophobic surface: 379.063
• Hydrophilic surface: 294.151

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1
• Oprea's lead like rule: 1