PUBCHEM-ZINC04830844

MMsINC code: MMs03176837

• Type: Neutral
• Formula: C₁₄H₁₉N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(OCC)=N
• InChI: InChI=1/C14H19N5O5/c1-2-23-12(16)6-3-19(13-8(6)11(15)17-5-18-13)14-10(22)9(21)7(4-20)24-14/h3,5,7,9-10,14,16,20-22H,2,4H2,1H3,(H2,15,17,18)/b16-12+/t7-,9+,10+,14-/m0/s1

Potential Energy
Epot(MMFF94)=89.2051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.336 g/mol
• logS: -2.21514
• SlogP: -0.91763
• Reactive groups: 0

Topological Properties

• Globularity: 0.0830888
• Sterimol/B1: 1.6439
• Sterimol/B2: 3.30972
• Sterimol/B3: 5.87318
• Sterimol/B4: 7.97623
• Sterimol/L: 15.0282

Surface and Volume Properties

• Accessible surface: 569.008
• Positive charged surface: 434.653
• Negative charged surface: 129.771
• Volume: 295.75
• Hydrophobic surface: 248.844
• Hydrophilic surface: 320.164

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1