IBS-ZINC03999089

MMsINC code: MMs01873621

• Type: Neutral
• Formula: C₁₆H₂₄N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1N1CCC(CC1)C
• InChI: InChI=1/C16H24N6O4/c1-8-2-4-21(5-3-8)16-20-10-13(17)18-7-19-14(10)22(16)15-12(25)11(24)9(6-23)26-15/h7-9,11-12,15,23-25H,2-6H2,1H3,(H2,17,18,19)/t9-,11-,12-,15-/m1/s1

Potential Energy
Epot(MMFF94)=122.557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.406 g/mol
• logS: -2.7612
• SlogP: -0.6482
• Reactive groups: 0

Topological Properties

• Globularity: 0.126357
• Sterimol/B1: 3.63325
• Sterimol/B2: 4.03453
• Sterimol/B3: 4.52378
• Sterimol/B4: 9.07638
• Sterimol/L: 14.8299

Surface and Volume Properties

• Accessible surface: 604.861
• Positive charged surface: 498.255
• Negative charged surface: 106.607
• Volume: 331.125
• Hydrophobic surface: 298.47
• Hydrophilic surface: 306.391

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