PUBCHEM-ZINC06655356

MMsINC code: MMs03835085

• Type: Neutral
• Formula: C₁₅H₂₈N₄O₄
• SMILES: OC1C(C(NC(=O)C)C(CC)CC)C(N=C(N)N)CC1C(O)=O
• InChI: InChI=1/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11-,12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=121.496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.413 g/mol
• logS: -1.82892
• SlogP: -0.3491
• Reactive groups: 0

Topological Properties

• Globularity: 0.670926
• Sterimol/B1: 4.00423
• Sterimol/B2: 5.03805
• Sterimol/B3: 5.59847
• Sterimol/B4: 7.40535
• Sterimol/L: 11.6879

Surface and Volume Properties

• Accessible surface: 530.225
• Positive charged surface: 378.364
• Negative charged surface: 151.861
• Volume: 308.125
• Hydrophobic surface: 267.793
• Hydrophilic surface: 262.432

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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