PUBCHEM-ZINC05975141

MMsINC code: MMs03470814

• Type: Neutral
• Formula: C₁₄H₁₈N₄O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nccc(NC3CC3)c2nc1
• InChI: InChI=1/C14H18N4O4/c19-5-9-11(20)12(21)14(22-9)18-6-16-10-8(17-7-1-2-7)3-4-15-13(10)18/h3-4,6-7,9,11-12,14,19-21H,1-2,5H2,(H,15,17)/t9-,11-,12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=105.409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.322 g/mol
• logS: -1.59094
• SlogP: -0.2874
• Reactive groups: 0

Topological Properties

• Globularity: 0.0393389
• Sterimol/B1: 2.42441
• Sterimol/B2: 3.31862
• Sterimol/B3: 3.61079
• Sterimol/B4: 6.07068
• Sterimol/L: 16.1849

Surface and Volume Properties

• Accessible surface: 549.033
• Positive charged surface: 417.118
• Negative charged surface: 131.915
• Volume: 279
• Hydrophobic surface: 316.108
• Hydrophilic surface: 232.925

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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