NCID-ZINC05440276

MMsINC code: MMs02463219

• Type: Neutral
• Formula: C₁₈H₂₇N₇O₇
• SMILES: O1C(CO)C(NC(=O)CNC(=O)CCOCC)C(O)C(O)C1Nc1ncnc2[nH]cnc12
• InChI: InChI=1/C18H27N7O7/c1-2-31-4-3-10(27)19-5-11(28)24-12-9(6-26)32-18(15(30)14(12)29)25-17-13-16(21-7-20-13)22-8-23-17/h7-9,12,14-15,18,26,29-30H,2-6H2,1H3,(H,19,27)(H,24,28)(H2,20,21,22,23,25)/t9-,12-,14-,15-,18+/m1/s1

Potential Energy
Epot(MMFF94)=96.083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.456 g/mol
• logS: -1.84116
• SlogP: -2.7686
• Reactive groups: 0

Topological Properties

• Globularity: 0.0527704
• Sterimol/B1: 4.27805
• Sterimol/B2: 5.09441
• Sterimol/B3: 5.65887
• Sterimol/B4: 5.79952
• Sterimol/L: 23.446

Surface and Volume Properties

• Accessible surface: 764.611
• Positive charged surface: 602.791
• Negative charged surface: 161.82
• Volume: 396.75
• Hydrophobic surface: 403.496
• Hydrophilic surface: 361.115

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 11
• 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