PUBCHEM-ZINC05115877

MMsINC code: MMs03203657

• Type: Neutral
• Formula: C₁₂H₁₈N₆O₃
• SMILES: O=C1N=C(Nc2ncc(nc12)C(O)C(O)C)NCCCN
• InChI: InChI=1/C12H18N6O3/c1-6(19)9(20)7-5-15-10-8(16-7)11(21)18-12(17-10)14-4-2-3-13/h5-6,9,19-20H,2-4,13H2,1H3,(H2,14,15,17,18,21)/t6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=56.1196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.315 g/mol
• logS: 0.07769
• SlogP: -1.1536
• Reactive groups: 0

Topological Properties

• Globularity: 0.0170621
• Sterimol/B1: 2.60431
• Sterimol/B2: 2.98654
• Sterimol/B3: 3.40524
• Sterimol/B4: 5.26689
• Sterimol/L: 18.3864

Surface and Volume Properties

• Accessible surface: 529.587
• Positive charged surface: 405.834
• Negative charged surface: 123.753
• Volume: 266.625
• Hydrophobic surface: 225.595
• Hydrophilic surface: 303.992

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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