ASINEX-ZINC04502263

MMsINC code: MMs00344069

• Type: Neutral
• Formula: C₁₇H₁₈N₄O₃
• SMILES: OC(=O)CCCC(=O)Nc1nn(c2nc3c(cc12)cccc3)CC
• InChI: InChI=1/C17H18N4O3/c1-2-21-17-12(10-11-6-3-4-7-13(11)18-17)16(20-21)19-14(22)8-5-9-15(23)24/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,23,24)(H,19,20,22)

Potential Energy
Epot(MMFF94)=52.4714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.356 g/mol
• logS: -4.18922
• SlogP: 3.0642
• Reactive groups: 0

Topological Properties

• Globularity: 0.015905
• Sterimol/B1: 2.05684
• Sterimol/B2: 2.52901
• Sterimol/B3: 3.42399
• Sterimol/B4: 9.20606
• Sterimol/L: 19.355

Surface and Volume Properties

• Accessible surface: 597.172
• Positive charged surface: 388.979
• Negative charged surface: 198.016
• Volume: 305.125
• Hydrophobic surface: 402.538
• Hydrophilic surface: 194.634

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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