NCID-ZINC06040231

MMsINC code: MMs02518471

• Type: Neutral
• Formula: C₁₄H₂₄N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCCCN(C)C
• InChI: InChI=1/C14H24N4O5/c1-17(2)6-3-5-15-10-4-7-18(14(22)16-10)13-12(21)11(20)9(8-19)23-13/h4,7,9,11-13,19-21H,3,5-6,8H2,1-2H3,(H,15,16,22)/t9-,11+,12+,13-/m0/s1

Potential Energy
Epot(MMFF94)=69.054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.369 g/mol
• logS: -0.06608
• SlogP: -1.6855
• Reactive groups: 0

Topological Properties

• Globularity: 0.028508
• Sterimol/B1: 2.92813
• Sterimol/B2: 3.23338
• Sterimol/B3: 3.6536
• Sterimol/B4: 5.07286
• Sterimol/L: 19.0719

Surface and Volume Properties

• Accessible surface: 590.782
• Positive charged surface: 479.752
• Negative charged surface: 111.03
• Volume: 303
• Hydrophobic surface: 387.55
• Hydrophilic surface: 203.232

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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