OTAVA-ZINC06148190

MMsINC code: MMs02607861

• 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)=136.324 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: 0.0928906
• Sterimol/B1: 3.04127
• Sterimol/B2: 5.29686
• Sterimol/B3: 6.38217
• Sterimol/B4: 8.55855
• Sterimol/L: 16.2085

Surface and Volume Properties

• Accessible surface: 753.9
• Positive charged surface: 487.022
• Negative charged surface: 266.878
• Volume: 436.125
• Hydrophobic surface: 405.873
• Hydrophilic surface: 348.027

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