PUBCHEM-ZINC06234787

MMsINC code: MMs03628314

• Type: Neutral
• Formula: C₈H₂₀N₆O₄+2
• SMILES: OC1C(NC(=[NH2+])N)C(O)C(O)C(O)C1NC(=[NH2+])N
• InChI: InChI=1/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+2/t1-,2+,3-,4+,5-,6-

Potential Energy
Epot(MMFF94)=-94.0739 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.286 g/mol
• logS: 0.47848
• SlogP: -8.4924
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531149
• Sterimol/B1: 2.64229
• Sterimol/B2: 3.16953
• Sterimol/B3: 4.27645
• Sterimol/B4: 5.68122
• Sterimol/L: 13.2228

Surface and Volume Properties

• Accessible surface: 458.025
• Positive charged surface: 378.091
• Negative charged surface: 79.9333
• Volume: 227.75
• Hydrophobic surface: 77.6998
• Hydrophilic surface: 380.3252

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 6
• Chiral centers: 4

Drug- and Lead-like Properties

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