NANOSIN-ZINC04256217

MMsINC code: MMs02204583

• Type: Neutral
• Formula: C₁₇H₂₇N₇O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1N1CCN(CC1)C(C)C)N
• InChI: InChI=1/C17H27N7O5/c1-8(2)22-3-5-23(6-4-22)17-19-10-13(20-16(18)21-14(10)28)24(17)15-12(27)11(26)9(7-25)29-15/h8-9,11-12,15,25-27H,3-7H2,1-2H3,(H3,18,20,21,28)/t9-,11+,12+,15-/m0/s1

Potential Energy
Epot(MMFF94)=152.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.447 g/mol
• logS: -1.89596
• SlogP: -2.1899
• Reactive groups: 0

Topological Properties

• Globularity: 0.102545
• Sterimol/B1: 2.79652
• Sterimol/B2: 4.75889
• Sterimol/B3: 5.5865
• Sterimol/B4: 7.04194
• Sterimol/L: 16.0092

Surface and Volume Properties

• Accessible surface: 649.591
• Positive charged surface: 507.443
• Negative charged surface: 142.148
• Volume: 364.25
• Hydrophobic surface: 314.651
• Hydrophilic surface: 334.94

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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