PUBCHEM-ZINC06161343

MMsINC code: MMs03572647

• Type: Neutral
• Formula: C₁₇H₁₆N₄O₅
• SMILES: O1C(C2OC(OC2C1n1c2NC=NC(=O)c2nc1)c1ccccc1)CO
• InChI: InChI=1/C17H16N4O5/c22-6-10-12-13(26-17(25-12)9-4-2-1-3-5-9)16(24-10)21-8-20-11-14(21)18-7-19-15(11)23/h1-5,7-8,10,12-13,16-17,22H,6H2,(H,18,19,23)/t10-,12+,13+,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=117.368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.338 g/mol
• logS: -3.10256
• SlogP: 1.0406
• Reactive groups: 0

Topological Properties

• Globularity: 0.194036
• Sterimol/B1: 2.43174
• Sterimol/B2: 3.47511
• Sterimol/B3: 4.30543
• Sterimol/B4: 9.23012
• Sterimol/L: 12.8932

Surface and Volume Properties

• Accessible surface: 539.626
• Positive charged surface: 356.493
• Negative charged surface: 183.133
• Volume: 309.5
• Hydrophobic surface: 333.357
• Hydrophilic surface: 206.269

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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