LOPAC-ZINC03874449

MMsINC code: MMs02126025

• Type: Neutral
• Formula: C₁₉H₂₂N₆O₄
• SMILES: O1C(C(=O)NCC)C(O)C(O)C1n1c2ncnc(NCc3ccccc3)c2nc1
• InChI: InChI=1/C19H22N6O4/c1-2-20-18(28)15-13(26)14(27)19(29-15)25-10-24-12-16(22-9-23-17(12)25)21-8-11-6-4-3-5-7-11/h3-7,9-10,13-15,19,26-27H,2,8H2,1H3,(H,20,28)(H,21,22,23)/t13-,14-,15-,19+/m0/s1

Potential Energy
Epot(MMFF94)=99.1606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.423 g/mol
• logS: -3.50848
• SlogP: 0.5556
• Reactive groups: 0

Topological Properties

• Globularity: 0.035066
• Sterimol/B1: 2.89371
• Sterimol/B2: 3.70061
• Sterimol/B3: 3.87198
• Sterimol/B4: 7.2521
• Sterimol/L: 21.3142

Surface and Volume Properties

• Accessible surface: 680.772
• Positive charged surface: 487.057
• Negative charged surface: 193.715
• Volume: 362.375
• Hydrophobic surface: 435.962
• Hydrophilic surface: 244.81

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