CHEMBLOCK-ZINC04296069

MMsINC code: MMs00547148

• Type: Neutral
• Formula: C₂₁H₂₂N₆O₃
• SMILES: O=C1N(C(=NC(C1)C(O)=O)NCCc1c2c([nH]c1)cccc2)c1nc(cc(n1)C)C
• InChI: InChI=1/C21H22N6O3/c1-12-9-13(2)25-21(24-12)27-18(28)10-17(19(29)30)26-20(27)22-8-7-14-11-23-16-6-4-3-5-15(14)16/h3-6,9,11,17,23H,7-8,10H2,1-2H3,(H,22,26)(H,29,30)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=40.3364 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.446 g/mol
• logS: -4.08153
• SlogP: 1.95291
• Reactive groups: 0

Topological Properties

• Globularity: 0.0797753
• Sterimol/B1: 2.34828
• Sterimol/B2: 3.33741
• Sterimol/B3: 5.17989
• Sterimol/B4: 11.584
• Sterimol/L: 17.6353

Surface and Volume Properties

• Accessible surface: 680.677
• Positive charged surface: 429.902
• Negative charged surface: 246.527
• Volume: 377.25
• Hydrophobic surface: 470.696
• Hydrophilic surface: 209.981

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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