BACHEM-ZINC02384977

MMsINC code: MMs00482932

• Type: Neutral
• Formula: C₁₇H₂₄N₆O₃
• SMILES: OC(=O)C(NC(=O)C(N)CCCNC(N)=N)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C17H24N6O3/c18-12(5-3-7-21-17(19)20)15(24)23-14(16(25)26)8-10-9-22-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,14,22H,3,5,7-8,18H2,(H,23,24)(H,25,26)(H4,19,20,21)/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=21.7336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.418 g/mol
• logS: -2.29366
• SlogP: -0.12966
• Reactive groups: 0

Topological Properties

• Globularity: 0.0924576
• Sterimol/B1: 2.36337
• Sterimol/B2: 3.39362
• Sterimol/B3: 5.91502
• Sterimol/B4: 9.52902
• Sterimol/L: 17.0969

Surface and Volume Properties

• Accessible surface: 636.076
• Positive charged surface: 423.631
• Negative charged surface: 209.648
• Volume: 341.125
• Hydrophobic surface: 283.936
• Hydrophilic surface: 352.14

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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