NCID-ZINC05341429

MMsINC code: MMs02453733

• Type: Neutral
• Formula: C₁₄H₂₀N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1nnc2c1ncnc2NCC=C(C)C
• InChI: InChI=1/C14H20N6O4/c1-7(2)3-4-15-12-9-13(17-6-16-12)20(19-18-9)14-11(23)10(22)8(5-21)24-14/h3,6,8,10-11,14,21-23H,4-5H2,1-2H3,(H,15,16,17)/t8-,10+,11+,14+/m0/s1

Potential Energy
Epot(MMFF94)=107.631 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.352 g/mol
• logS: -1.54737
• SlogP: -0.6936
• Reactive groups: 0

Topological Properties

• Globularity: 0.0519603
• Sterimol/B1: 2.57983
• Sterimol/B2: 4.31844
• Sterimol/B3: 4.64241
• Sterimol/B4: 4.97503
• Sterimol/L: 17.2464

Surface and Volume Properties

• Accessible surface: 596.09
• Positive charged surface: 424.556
• Negative charged surface: 171.535
• Volume: 302.375
• Hydrophobic surface: 306.057
• Hydrophilic surface: 290.033

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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