PUBCHEM-ZINC05116720

MMsINC code: MMs03204412

• Type: Neutral
• Formula: C₁₇H₂₄N₆O₄
• SMILES: O=C1NC(CC1)C(=O)NC(=O)C1N(CCC1)C(=O)C(N)Cc1ncn(c1)C
• InChI: InChI=1/C17H24N6O4/c1-22-8-10(19-9-22)7-11(18)17(27)23-6-2-3-13(23)16(26)21-15(25)12-4-5-14(24)20-12/h8-9,11-13H,2-7,18H2,1H3,(H,20,24)(H,21,25,26)/t11-,12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=94.2904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.417 g/mol
• logS: -1.34636
• SlogP: -1.43853
• Reactive groups: 0

Topological Properties

• Globularity: 0.0528439
• Sterimol/B1: 2.78945
• Sterimol/B2: 2.89326
• Sterimol/B3: 4.9894
• Sterimol/B4: 7.92814
• Sterimol/L: 19.455

Surface and Volume Properties

• Accessible surface: 651.223
• Positive charged surface: 487.58
• Negative charged surface: 163.643
• Volume: 345.625
• Hydrophobic surface: 421.023
• Hydrophilic surface: 230.2

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1