PUBCHEM-ZINC04809273

MMsINC code: MMs03173878

• Type: Neutral
• Formula: C₁₂H₁₅N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(=O)NO
• InChI: InChI=1/C12H15N5O6/c13-9-6-4(11(21)16-22)1-17(10(6)15-3-14-9)12-8(20)7(19)5(2-18)23-12/h1,3,5,7-8,12,18-20,22H,2H2,(H,16,21)(H2,13,14,15)/t5-,7+,8+,12+/m0/s1

Potential Energy
Epot(MMFF94)=119.29 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.281 g/mol
• logS: -1.36095
• SlogP: -2.1605
• Reactive groups: 0

Topological Properties

• Globularity: 0.0655177
• Sterimol/B1: 2.99605
• Sterimol/B2: 3.67686
• Sterimol/B3: 5.80412
• Sterimol/B4: 6.40653
• Sterimol/L: 12.8001

Surface and Volume Properties

• Accessible surface: 512.462
• Positive charged surface: 352.734
• Negative charged surface: 154.888
• Volume: 264.25
• Hydrophobic surface: 128.284
• Hydrophilic surface: 384.178

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