NCID-ZINC01575998

MMsINC code: MMs02234617

• Type: Neutral
• Formula: C₁₀H₂₀N₆O₄
• SMILES: OC(=O)CNC(=O)CNC(=O)C(N)CCCNC(N)=N
• InChI: InChI=1/C10H20N6O4/c11-6(2-1-3-14-10(12)13)9(20)16-4-7(17)15-5-8(18)19/h6H,1-5,11H2,(H,15,17)(H,16,20)(H,18,19)(H4,12,13,14)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=4.52358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.308 g/mol
• logS: -0.34696
• SlogP: -3.10603
• Reactive groups: 0

Topological Properties

• Globularity: 0.0310258
• Sterimol/B1: 2.84625
• Sterimol/B2: 2.89832
• Sterimol/B3: 3.10777
• Sterimol/B4: 6.66658
• Sterimol/L: 19.4093

Surface and Volume Properties

• Accessible surface: 557.116
• Positive charged surface: 396.897
• Negative charged surface: 160.219
• Volume: 261.125
• Hydrophobic surface: 158.698
• Hydrophilic surface: 398.418

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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