NCID-ZINC05546009

MMsINC code: MMs02473889

• Type: Neutral
• Formula: C₁₂H₁₇N₅O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1n1c2N=C(OC)NC(=O)c2nc1N
• InChI: InChI=1/C12H17N5O7/c1-23-12-15-8-4(9(22)16-12)14-11(13)17(8)10-7(21)6(20)5(19)3(2-18)24-10/h3,5-7,10,18-21H,2H2,1H3,(H2,13,14)(H,15,16,22)/t3-,5+,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=69.3137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.296 g/mol
• logS: -0.91535
• SlogP: -3.0895
• Reactive groups: 0

Topological Properties

• Globularity: 0.21623
• Sterimol/B1: 2.29869
• Sterimol/B2: 4.13594
• Sterimol/B3: 5.22058
• Sterimol/B4: 7.70881
• Sterimol/L: 12.95

Surface and Volume Properties

• Accessible surface: 535.303
• Positive charged surface: 404.899
• Negative charged surface: 130.404
• Volume: 277.875
• Hydrophobic surface: 195.179
• Hydrophilic surface: 340.124

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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