PUBCHEM-ZINC05115923

MMsINC code: MMs03203716

• Type: Neutral
• Formula: C₁₄H₁₉N₅O₅
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C14H19N5O5/c1-7(14(23)24)17-13(22)10(4-8-5-15-6-16-8)19-12(21)9-2-3-11(20)18-9/h5-7,9-10H,2-4H2,1H3,(H,15,16)(H,17,22)(H,18,20)(H,19,21)(H,23,24)/t7-,9+,10+/m1/s1

Potential Energy
Epot(MMFF94)=72.1768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.336 g/mol
• logS: -1.25034
• SlogP: -1.69513
• Reactive groups: 0

Topological Properties

• Globularity: 0.0771524
• Sterimol/B1: 2.20659
• Sterimol/B2: 3.72036
• Sterimol/B3: 4.94134
• Sterimol/B4: 7.16488
• Sterimol/L: 16.4542

Surface and Volume Properties

• Accessible surface: 569.074
• Positive charged surface: 393.958
• Negative charged surface: 175.116
• Volume: 295.25
• Hydrophobic surface: 286.686
• Hydrophilic surface: 282.388

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1