PUBCHEM-ZINC06349303

MMsINC code: MMs03679354

• Type: Neutral
• Formula: C₁₄H₂₂N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NCC(C)C
• InChI: InChI=1/C14H22N6O4/c1-6(2)3-16-14-19-8-11(15)17-5-18-12(8)20(14)13-10(23)9(22)7(4-21)24-13/h5-7,9-10,13,21-23H,3-4H2,1-2H3,(H,16,19)(H2,15,17,18)/t7-,9+,10+,13-/m0/s1

Potential Energy
Epot(MMFF94)=90.6089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.368 g/mol
• logS: -2.09163
• SlogP: -0.8166
• Reactive groups: 0

Topological Properties

• Globularity: 0.107515
• Sterimol/B1: 3.60456
• Sterimol/B2: 3.87499
• Sterimol/B3: 4.49327
• Sterimol/B4: 8.13019
• Sterimol/L: 14.356

Surface and Volume Properties

• Accessible surface: 583.779
• Positive charged surface: 469.124
• Negative charged surface: 114.655
• Volume: 306
• Hydrophobic surface: 260.823
• Hydrophilic surface: 322.956

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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