PUBCHEM-ZINC04822557

MMsINC code: MMs03175212

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₄
• SMILES: OC1C(O)C(n2c3ncnc(N)c3nc2)N(C(=O)C)C1CO
• InChI: InChI=1/C12H16N6O4/c1-5(20)18-6(2-19)8(21)9(22)12(18)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19,21-22H,2H2,1H3,(H2,13,14,15)/t6-,8-,9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=105.656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.298 g/mol
• logS: -0.89398
• SlogP: -2.0526
• Reactive groups: 0

Topological Properties

• Globularity: 0.139281
• Sterimol/B1: 2.51089
• Sterimol/B2: 3.7364
• Sterimol/B3: 4.11971
• Sterimol/B4: 7.09568
• Sterimol/L: 13.8622

Surface and Volume Properties

• Accessible surface: 489.043
• Positive charged surface: 368.988
• Negative charged surface: 120.055
• Volume: 262
• Hydrophobic surface: 193.384
• Hydrophilic surface: 295.659

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