PUBCHEM-ZINC05502067

MMsINC code: MMs03289275

• Type: Neutral
• Formula: C₁₀H₂₀N₆O₄
• SMILES: OC(=O)C(NC(=O)CNC(=O)CN)CCCN=C(N)N
• InChI: InChI=1/C10H20N6O4/c11-4-7(17)15-5-8(18)16-6(9(19)20)2-1-3-14-10(12)13/h6H,1-5,11H2,(H,15,17)(H,16,18)(H,19,20)(H4,12,13,14)/t6-/m1/s1

Potential Energy
Epot(MMFF94)=26.5622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.308 g/mol
• logS: -0.34696
• SlogP: -3.3157
• Reactive groups: 0

Topological Properties

• Globularity: 0.0419404
• Sterimol/B1: 3.16177
• Sterimol/B2: 3.197
• Sterimol/B3: 5.38597
• Sterimol/B4: 6.36388
• Sterimol/L: 17.1092

Surface and Volume Properties

• Accessible surface: 564.036
• Positive charged surface: 419.373
• Negative charged surface: 144.662
• Volume: 262.125
• Hydrophobic surface: 174.88
• Hydrophilic surface: 389.156

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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