PUBCHEM-ZINC05934281

MMsINC code: MMs03452083

• Type: Neutral
• Formula: C₁₇H₂₀N₆O₃
• SMILES: O1C(CO)C(NCc2ccccc2)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C17H20N6O3/c18-15-13-16(21-8-20-15)23(9-22-13)17-14(25)12(11(7-24)26-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14,17,19,24-25H,6-7H2,(H2,18,20,21)/t11-,12-,14+,17-/m1/s1

Potential Energy
Epot(MMFF94)=95.9442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.386 g/mol
• logS: -2.70006
• SlogP: 0.1794
• Reactive groups: 0

Topological Properties

• Globularity: 0.0648398
• Sterimol/B1: 3.31445
• Sterimol/B2: 3.39564
• Sterimol/B3: 4.22819
• Sterimol/B4: 8.70844
• Sterimol/L: 17.5408

Surface and Volume Properties

• Accessible surface: 611.584
• Positive charged surface: 429.712
• Negative charged surface: 181.872
• Volume: 326
• Hydrophobic surface: 342.722
• Hydrophilic surface: 268.862

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