BACHEM-ZINC02575118

MMsINC code: MMs00484495

• Type: Neutral
• Formula: C₁₂H₂₅N₅O₃
• SMILES: OC(=O)C(NC(=O)C(N)C(CC)C)CCCNC(N)=N
• InChI: InChI=1/C12H25N5O3/c1-3-7(2)9(13)10(18)17-8(11(19)20)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)=12.2747 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: 0.0932762
• Sterimol/B1: 2.426
• Sterimol/B2: 3.39914
• Sterimol/B3: 5.38069
• Sterimol/B4: 7.4082
• Sterimol/L: 16.1974

Surface and Volume Properties

• Accessible surface: 549.86
• Positive charged surface: 394.093
• Negative charged surface: 155.767
• Volume: 283.125
• Hydrophobic surface: 211.403
• Hydrophilic surface: 338.457

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