NCID-ZINC02384771

MMsINC code: MMs02380188

• Type: Neutral
• Formula: C₁₂H₂₅N₅O₃
• SMILES: OC(=O)C(NC(=O)C(N)CCCNC(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-/m0/s1

Potential Energy
Epot(MMFF94)=13.254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.364 g/mol
• logS: -1.42036
• SlogP: -0.80753
• Reactive groups: 0

Topological Properties

• Globularity: 0.0682951
• Sterimol/B1: 2.72346
• Sterimol/B2: 3.43763
• Sterimol/B3: 4.53106
• Sterimol/B4: 6.23525
• Sterimol/L: 18.126

Surface and Volume Properties

• Accessible surface: 559.765
• Positive charged surface: 409.03
• Negative charged surface: 150.735
• Volume: 282.625
• Hydrophobic surface: 222.827
• Hydrophilic surface: 336.938

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 1