NCID-ZINC05385130

MMsINC code: MMs02457114

• Type: Neutral
• Formula: C₁₃H₁₅N₇O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2c2c1ncnc2N)N
• InChI: InChI=1/C13H15N7O5/c14-8-4-5-10(18-13(15)19-11(5)24)20(9(4)17-2-16-8)12-7(23)6(22)3(1-21)25-12/h2-3,6-7,12,21-23H,1H2,(H2,14,16,17)(H3,15,18,19,24)/t3-,6+,7-,12-/m0/s1

Potential Energy
Epot(MMFF94)=40.2738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.307 g/mol
• logS: -2.37048
• SlogP: -2.5899
• Reactive groups: 0

Topological Properties

• Globularity: 0.105987
• Sterimol/B1: 2.26475
• Sterimol/B2: 3.84891
• Sterimol/B3: 4.40936
• Sterimol/B4: 8.97114
• Sterimol/L: 13.2279

Surface and Volume Properties

• Accessible surface: 528.688
• Positive charged surface: 388.723
• Negative charged surface: 134.122
• Volume: 279.875
• Hydrophobic surface: 132.653
• Hydrophilic surface: 396.035

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0