IBS-ZINC06662309

MMsINC code: MMs01962664

• Type: Neutral
• Formula: C₁₇H₁₆N₄O₅
• SMILES: O=C\1N(C)C(=O)NC(=O)/C/1=C/NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C17H16N4O5/c1-21-15(23)11(14(22)20-17(21)26)8-19-13(16(24)25)6-9-7-18-12-5-3-2-4-10(9)12/h2-5,7-8,13,18-19H,6H2,1H3,(H,24,25)(H,20,22,26)/b11-8+/t13-/m1/s1

Potential Energy
Epot(MMFF94)=33.6942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.338 g/mol
• logS: -2.58601
• SlogP: 0.34527
• Reactive groups: 0

Topological Properties

• Globularity: 0.150993
• Sterimol/B1: 2.45014
• Sterimol/B2: 4.12044
• Sterimol/B3: 5.65184
• Sterimol/B4: 7.51779
• Sterimol/L: 15.285

Surface and Volume Properties

• Accessible surface: 579.45
• Positive charged surface: 357.139
• Negative charged surface: 218.088
• Volume: 309
• Hydrophobic surface: 310.832
• Hydrophilic surface: 268.618

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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