NCID-ZINC05440253

MMsINC code: MMs02463213

• Type: Neutral
• Formula: C₁₈H₂₇N₇O₆
• SMILES: O1C(C)C(NC(=O)CNC(=O)CCOCC)C(O)C(O)C1Nc1ncnc2[nH]cnc12
• InChI: InChI=1/C18H27N7O6/c1-3-30-5-4-10(26)19-6-11(27)24-12-9(2)31-18(15(29)14(12)28)25-17-13-16(21-7-20-13)22-8-23-17/h7-9,12,14-15,18,28-29H,3-6H2,1-2H3,(H,19,26)(H,24,27)(H2,20,21,22,23,25)/t9-,12+,14+,15+,18-/m0/s1

Potential Energy
Epot(MMFF94)=92.5432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.457 g/mol
• logS: -2.37091
• SlogP: -1.741
• Reactive groups: 0

Topological Properties

• Globularity: 0.0389636
• Sterimol/B1: 4.40741
• Sterimol/B2: 4.63036
• Sterimol/B3: 5.45124
• Sterimol/B4: 6.12338
• Sterimol/L: 23.1467

Surface and Volume Properties

• Accessible surface: 746.29
• Positive charged surface: 591.857
• Negative charged surface: 154.433
• Volume: 390.5
• Hydrophobic surface: 420.567
• Hydrophilic surface: 325.723

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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