OTAVA-ZINC01748791

MMsINC code: MMs02561237

• Type: Neutral
• Formula: C₂₃H₂₄N₆O₈
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C)C
• InChI: InChI=1/C23H24N6O8/c1-9(2)14(29-20(35)10-5-3-4-6-11(10)21(29)36)19(34)27-23-25-17-13(18(33)26-23)24-8-28(17)22-16(32)15(31)12(7-30)37-22/h3-6,8-9,12,14-16,22,30-32H,7H2,1-2H3,(H2,25,26,27,33,34)/t12-,14+,15-,16+,22+/m0/s1

Potential Energy
Epot(MMFF94)=140.505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.479 g/mol
• logS: -4.02192
• SlogP: -1.242
• Reactive groups: 0

Topological Properties

• Globularity: 0.0944192
• Sterimol/B1: 2.75048
• Sterimol/B2: 5.16247
• Sterimol/B3: 5.37784
• Sterimol/B4: 8.92121
• Sterimol/L: 16.5139

Surface and Volume Properties

• Accessible surface: 747.087
• Positive charged surface: 466.01
• Negative charged surface: 281.076
• Volume: 433
• Hydrophobic surface: 381.923
• Hydrophilic surface: 365.164

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0