NCID-ZINC05208879

MMsINC code: MMs02449339

• Type: Neutral
• Formula: C₁₄H₂₁N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCC)c2nc1
• InChI: InChI=1/C14H21N5O4/c1-2-3-4-15-12-9-13(17-6-16-12)19(7-18-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,2-5H2,1H3,(H,15,16,17)/t8-,10+,11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=79.6811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.353 g/mol
• logS: -2.08246
• SlogP: -0.2547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0339451
• Sterimol/B1: 3.14686
• Sterimol/B2: 3.33113
• Sterimol/B3: 3.66673
• Sterimol/B4: 6.20678
• Sterimol/L: 18.85

Surface and Volume Properties

• Accessible surface: 585.881
• Positive charged surface: 469.186
• Negative charged surface: 116.695
• Volume: 297.25
• Hydrophobic surface: 320.433
• Hydrophilic surface: 265.448

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