BACHEM-ZINC04899740

MMsINC code: MMs00485274

• Type: Neutral
• Formula: C₁₇H₂₅N₇O₂
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(N)CCCNC(N)=N
• InChI: InChI=1/C17H25N7O2/c18-12(5-3-7-22-17(20)21)16(26)24-14(15(19)25)8-10-9-23-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,14,23H,3,5,7-8,18H2,(H2,19,25)(H,24,26)(H4,20,21,22)/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=29.1584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.434 g/mol
• logS: -2.57638
• SlogP: -0.72896
• Reactive groups: 0

Topological Properties

• Globularity: 0.0920435
• Sterimol/B1: 2.19948
• Sterimol/B2: 3.41652
• Sterimol/B3: 6.01702
• Sterimol/B4: 9.54803
• Sterimol/L: 16.7801

Surface and Volume Properties

• Accessible surface: 638.504
• Positive charged surface: 426.309
• Negative charged surface: 209.399
• Volume: 341.875
• Hydrophobic surface: 274.473
• Hydrophilic surface: 364.031

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 4
• 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