PUBCHEM-ZINC06411846

MMsINC code: MMs03715024

• Type: Neutral
• Formula: C₁₂H₂₅N₅O₃
• SMILES: OC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(CC)C
• InChI: InChI=1/C12H25N5O3/c1-3-7(2)9(11(19)20)17-10(18)8(13)5-4-6-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t7-,8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=24.9798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.364 g/mol
• logS: -1.42036
• SlogP: -1.0172
• Reactive groups: 0

Topological Properties

• Globularity: 0.0724915
• Sterimol/B1: 2.13644
• Sterimol/B2: 2.64174
• Sterimol/B3: 4.32359
• Sterimol/B4: 8.50335
• Sterimol/L: 15.7981

Surface and Volume Properties

• Accessible surface: 562.058
• Positive charged surface: 401.466
• Negative charged surface: 160.592
• Volume: 280.5
• Hydrophobic surface: 219.196
• Hydrophilic surface: 342.862

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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