ASINEX-ZINC03064421

MMsINC code: MMs00285077

• Type: Neutral
• Formula: C₁₁H₁₆N₆O₃
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1nc[nH]c1)C(=O)NN
• InChI: InChI=1/C11H16N6O3/c12-17-11(20)8(3-6-4-13-5-14-6)16-10(19)7-1-2-9(18)15-7/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,19)(H,17,20)/t7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=75.2047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.288 g/mol
• logS: -1.01321
• SlogP: -2.29453
• Reactive groups: 0

Topological Properties

• Globularity: 0.0635811
• Sterimol/B1: 2.68267
• Sterimol/B2: 3.20534
• Sterimol/B3: 3.51836
• Sterimol/B4: 8.3197
• Sterimol/L: 13.2112

Surface and Volume Properties

• Accessible surface: 500.414
• Positive charged surface: 352.119
• Negative charged surface: 148.295
• Volume: 249.5
• Hydrophobic surface: 209.147
• Hydrophilic surface: 291.267

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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