NANOSIN-ZINC04426600

MMsINC code: MMs02207046

• Type: Neutral
• Formula: C₁₇H₂₃N₅O₆
• SMILES: O1C(C2OC(OC2C1n1c2N=C(NC(=O)c2nc1)NC(=O)C(C)C)(C)C)CO
• InChI: InChI=1/C17H23N5O6/c1-7(2)13(24)20-16-19-12-9(14(25)21-16)18-6-22(12)15-11-10(8(5-23)26-15)27-17(3,4)28-11/h6-8,10-11,15,23H,5H2,1-4H3,(H2,19,20,21,24,25)/t8-,10+,11+,15-/m0/s1

Potential Energy
Epot(MMFF94)=87.5762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.4 g/mol
• logS: -2.90746
• SlogP: -0.1085
• Reactive groups: 0

Topological Properties

• Globularity: 0.168932
• Sterimol/B1: 3.90611
• Sterimol/B2: 4.68296
• Sterimol/B3: 5.6154
• Sterimol/B4: 7.56532
• Sterimol/L: 15.4648

Surface and Volume Properties

• Accessible surface: 636.656
• Positive charged surface: 449.653
• Negative charged surface: 187.003
• Volume: 347
• Hydrophobic surface: 347.843
• Hydrophilic surface: 288.813

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1